Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10936. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\TS exo opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 2.02347 -0.7031 -0.70258 C 2.02342 0.70323 -0.70252 C 1.09412 1.35482 0.10108 C 0.70313 0.77041 1.43448 C 0.70317 -0.77056 1.4344 C 1.09422 -1.35482 0.10096 H 2.61814 -1.24815 -1.42871 H 2.61806 1.24839 -1.4286 H 0.93471 2.42867 0.00827 H 1.42182 1.14216 2.19453 H 1.42185 -1.14234 2.19444 H 0.93488 -2.42867 0.00804 H -0.28822 -1.16046 1.74118 H -0.28826 1.16023 1.74132 C -2.36135 -0.00004 0.3591 C -0.62825 0.70048 -0.9962 C -0.62824 -0.70039 -0.99628 H -3.4033 -0.00004 0.01216 H -0.36805 1.41665 -1.75227 H -0.36797 -1.41649 -1.75238 H -2.2184 -0.00009 1.44732 O -1.69733 -1.16503 -0.1988 O -1.69736 1.16502 -0.19869 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 H21 and H13 Dist= 4.29D+00. Add virtual bond connecting atoms H21 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) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 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(5,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1445 calculate D2E/DX2 analytically ! ! R17 R(13,21) 2.2712 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.2712 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0976 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) 1.4009 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9432 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1482 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1543 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9429 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1484 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1544 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1865 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6854 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.628 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8024 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.2381 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.0269 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8076 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.931 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.9046 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5657 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.5897 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.765 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8076 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5657 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.5897 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9311 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.9046 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.765 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1871 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6855 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 95.6266 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8025 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.2358 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.0286 calculate D2E/DX2 analytically ! ! A31 A(5,13,21) 122.9907 calculate D2E/DX2 analytically ! ! A32 A(4,14,21) 122.9918 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.8998 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.2058 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.2059 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.7401 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.7402 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6728 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.7674 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.83 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 102.6313 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8468 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2047 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2086 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 107.7667 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 87.8265 calculate D2E/DX2 analytically ! ! A47 A(6,17,22) 102.6314 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8483 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.205 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2093 calculate D2E/DX2 analytically ! ! A51 A(13,21,14) 61.4472 calculate D2E/DX2 analytically ! ! A52 A(13,21,15) 103.8271 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 103.828 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4022 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4022 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.1675 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1669 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.2941 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2674 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.4611 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.6425 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7961 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -103.6024 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.2954 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2683 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.4631 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6414 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7949 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.6001 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.6236 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.5688 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5415 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.5691 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.2384 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 45.6513 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 67.2267 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -171.5808 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -56.6911 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 58.2639 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -75.2805 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 173.465 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -63.1909 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 163.2647 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 52.0102 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -179.6113 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 46.8443 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -64.4102 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0016 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.2605 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.5377 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.2573 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0016 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.2034 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.541 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.2001 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0016 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,21) 98.6493 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,21) -26.5499 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,21) -145.0903 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.6209 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.5697 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) -67.2265 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.5715 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 69.2379 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) 171.581 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5388 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -45.6518 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) 56.6913 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,21) 26.5464 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,21) -98.6529 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,21) 145.0867 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) -58.2626 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) 75.2818 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,22) -173.4637 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) 63.1921 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) -163.2635 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,22) -52.0091 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) 179.6125 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) -46.8431 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,22) 64.4113 calculate D2E/DX2 analytically ! ! D68 D(5,13,21,14) -29.124 calculate D2E/DX2 analytically ! ! D69 D(5,13,21,15) 69.2881 calculate D2E/DX2 analytically ! ! D70 D(4,14,21,13) 29.1257 calculate D2E/DX2 analytically ! ! D71 D(4,14,21,15) -69.2851 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,13) 148.254 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.2552 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,13) 26.1476 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) 89.6383 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,13) -89.6393 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) -26.1486 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 119.4996 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -113.8351 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) 3.2787 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -119.4999 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 113.8347 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) -3.2791 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) -0.0006 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -103.5047 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,22) 110.7792 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) 103.5085 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0044 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) -145.7118 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,6) -110.7804 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) 145.7155 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0007 calculate D2E/DX2 analytically ! ! D93 D(3,16,23,15) -112.0821 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) 2.0731 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) 155.3193 calculate D2E/DX2 analytically ! ! D96 D(6,17,22,15) 112.0826 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) -2.072 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) -155.3224 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 2.023470 -0.703095 -0.702583 2 6 0 2.023423 0.703234 -0.702521 3 6 0 1.094117 1.354820 0.101079 4 6 0 0.703132 0.770409 1.434478 5 6 0 0.703169 -0.770557 1.434404 6 6 0 1.094218 -1.354820 0.100962 7 1 0 2.618143 -1.248146 -1.428712 8 1 0 2.618059 1.248392 -1.428598 9 1 0 0.934710 2.428673 0.008268 10 1 0 1.421815 1.142158 2.194532 11 1 0 1.421848 -1.142344 2.194443 12 1 0 0.934875 -2.428672 0.008044 13 1 0 -0.288216 -1.160458 1.741180 14 1 0 -0.288263 1.160233 1.741320 15 6 0 -2.361347 -0.000042 0.359099 16 6 0 -0.628247 0.700476 -0.996202 17 6 0 -0.628237 -0.700385 -0.996276 18 1 0 -3.403295 -0.000040 0.012160 19 1 0 -0.368045 1.416646 -1.752273 20 1 0 -0.367974 -1.416490 -1.752383 21 1 0 -2.218399 -0.000094 1.447317 22 8 0 -1.697325 -1.165034 -0.198803 23 8 0 -1.697356 1.165021 -0.198689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406329 0.000000 3 C 2.396786 1.390664 0.000000 4 C 2.912308 2.512856 1.507434 0.000000 5 C 2.512859 2.912315 2.539256 1.540966 0.000000 6 C 1.390661 2.396788 2.709640 2.539254 1.507432 7 H 1.085348 2.165394 3.382063 3.992454 3.477449 8 H 2.165395 1.085347 2.161860 3.477444 3.992460 9 H 3.390970 2.160476 1.089580 2.199441 3.510349 10 H 3.487151 2.991238 2.129591 1.110128 2.180075 11 H 2.991262 3.487184 3.274967 2.180074 1.110128 12 H 2.160474 3.390970 3.787984 3.510347 2.199440 13 H 3.394857 3.845608 3.305662 2.192050 1.108593 14 H 3.845616 3.394864 2.153887 1.108593 2.192050 15 C 4.565969 4.565944 3.720545 3.337824 3.337848 16 C 3.014602 2.667885 2.144465 2.772303 3.137587 17 C 2.667923 3.014588 2.897337 3.137570 2.772322 18 H 5.518598 5.518572 4.697900 4.413539 4.413561 19 H 3.363703 2.707407 2.361494 3.423511 4.010769 20 H 2.707400 3.363662 3.640493 4.010720 3.423476 21 H 4.807258 4.807237 3.823730 3.021454 3.021480 22 O 3.783054 4.193820 3.772498 3.489375 2.930077 23 O 4.193842 3.783027 2.813931 2.930068 3.489409 6 7 8 9 10 6 C 0.000000 7 H 2.161858 0.000000 8 H 3.382064 2.496538 0.000000 9 H 3.787988 4.291603 2.508249 0.000000 10 H 3.274943 4.502516 3.816983 2.583049 0.000000 11 H 2.129589 3.817010 4.502551 4.215309 2.284502 12 H 1.089579 2.508247 4.291602 4.857345 4.215290 13 H 2.153884 4.301491 4.929147 4.168980 2.903752 14 H 3.305680 4.929157 4.301495 2.471451 1.769207 15 C 3.720617 5.435932 5.435893 4.109225 4.357264 16 C 2.897395 3.810937 3.320494 2.537412 3.818196 17 C 2.144544 3.320546 3.810915 3.639082 4.216507 18 H 4.697972 6.315979 6.315938 4.971614 5.417476 19 H 3.640565 4.015361 3.008304 2.412649 4.342374 20 H 2.361503 3.008321 4.015324 4.425173 5.032709 21 H 3.823792 5.763793 5.763760 4.232241 3.887702 22 O 2.813999 4.488078 5.095052 4.459284 4.558533 23 O 3.772569 5.095082 4.488032 2.927015 3.931572 11 12 13 14 15 11 H 0.000000 12 H 2.583045 0.000000 13 H 1.769207 2.471453 0.000000 14 H 2.903732 4.168999 2.320691 0.000000 15 C 4.357282 4.109326 2.748561 2.748536 0.000000 16 C 4.216526 3.639152 3.327455 2.796604 2.308940 17 C 3.818228 2.537509 2.796596 3.327449 2.308937 18 H 5.417492 4.971719 3.746972 3.746952 1.098190 19 H 5.032764 4.425244 4.341895 3.503899 3.230813 20 H 4.342356 2.412681 3.503840 4.341868 3.230823 21 H 3.887715 4.232332 2.271213 2.271172 1.097567 22 O 3.931588 2.927122 2.397737 3.340120 1.452373 23 O 4.558558 4.459373 3.340153 2.397749 1.452372 16 17 18 19 20 16 C 0.000000 17 C 1.400861 0.000000 18 H 3.034536 3.034530 0.000000 19 H 1.073428 2.262974 3.785890 0.000000 20 H 2.262984 1.073425 3.785910 2.833136 0.000000 21 H 2.998361 2.998361 1.861090 3.958325 3.958324 22 O 2.293229 1.412378 2.076548 3.293224 2.060101 23 O 1.412382 2.293229 2.076548 2.060099 3.293239 21 22 23 21 H 0.000000 22 O 2.082862 0.000000 23 O 2.082862 2.330055 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 2.023470 -0.703095 -0.702583 2 6 0 2.023423 0.703234 -0.702521 3 6 0 1.094117 1.354820 0.101079 4 6 0 0.703132 0.770409 1.434478 5 6 0 0.703169 -0.770557 1.434404 6 6 0 1.094218 -1.354820 0.100962 7 1 0 2.618143 -1.248146 -1.428712 8 1 0 2.618059 1.248392 -1.428598 9 1 0 0.934710 2.428673 0.008268 10 1 0 1.421815 1.142158 2.194532 11 1 0 1.421848 -1.142344 2.194443 12 1 0 0.934875 -2.428672 0.008044 13 1 0 -0.288216 -1.160458 1.741180 14 1 0 -0.288263 1.160233 1.741320 15 6 0 -2.361347 -0.000042 0.359099 16 6 0 -0.628247 0.700476 -0.996202 17 6 0 -0.628237 -0.700385 -0.996276 18 1 0 -3.403295 -0.000040 0.012160 19 1 0 -0.368045 1.416646 -1.752273 20 1 0 -0.367974 -1.416490 -1.752383 21 1 0 -2.218399 -0.000094 1.447317 22 8 0 -1.697325 -1.165034 -0.198803 23 8 0 -1.697356 1.165021 -0.198689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000235 1.0978000 1.0231813 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823804124404 -1.328657029222 -1.327689501712 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 3.823804124404 -1.328657029222 -1.327689501712 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 3.823804124404 -1.328657029222 -1.327689501712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823804124404 -1.328657029222 -1.327689501712 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823715426882 1.328919633517 -1.327572338692 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 3.823715426882 1.328919633517 -1.327572338692 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 3.823715426882 1.328919633517 -1.327572338692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823715426882 1.328919633517 -1.327572338692 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067581648651 2.560238804575 0.191011581695 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 2.067581648651 2.560238804575 0.191011581695 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 2.067581648651 2.560238804575 0.191011581695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067581648651 2.560238804575 0.191011581695 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.328727026881 1.455862098782 2.710770517559 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 1.328727026881 1.455862098782 2.710770517559 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 1.328727026881 1.455862098782 2.710770517559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.328727026881 1.455862098782 2.710770517559 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.328796815691 -1.456141621309 2.710630677825 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 1.328796815691 -1.456141621309 2.710630677825 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 1.328796815691 -1.456141621309 2.710630677825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.328796815691 -1.456141621309 2.710630677825 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.067772280539 -2.560238714145 0.190790483738 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 2.067772280539 -2.560238714145 0.190790483738 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 2.067772280539 -2.560238714145 0.190790483738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.067772280539 -2.560238714145 0.190790483738 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.947573186669 -2.358654198254 -2.699874448858 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 4.947573186669 -2.358654198254 -2.699874448858 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.947414662002 2.359118902095 -2.699659020079 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 4.947414662002 2.359118902095 -2.699659020079 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.766346166316 4.589526895110 0.015624209576 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 1.766346166316 4.589526895110 0.015624209576 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.686841104859 2.158365837833 4.147064423763 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 2.686841104859 2.158365837833 4.147064423763 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.686903271527 -2.158717292199 4.146896238137 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 2.686903271527 -2.158717292199 4.146896238137 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.766657558017 -4.589524887845 0.015200910922 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 1.766657558017 -4.589524887845 0.015200910922 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.544649359720 -2.192947645931 3.290353301967 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 -0.544649359720 -2.192947645931 3.290353301967 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.544737979477 2.192522783125 3.290617863626 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 -0.544737979477 2.192522783125 3.290617863626 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.462299088624 -0.000079029395 0.678598718502 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 -4.462299088624 -0.000079029395 0.678598718502 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 -4.462299088624 -0.000079029395 0.678598718502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.462299088624 -0.000079029395 0.678598718502 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187214668141 1.323707994364 -1.882548999124 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 -1.187214668141 1.323707994364 -1.882548999124 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 -1.187214668141 1.323707994364 -1.882548999124 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187214668141 1.323707994364 -1.882548999124 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.187195890022 -1.323535645878 -1.882688838858 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 -1.187195890022 -1.323535645878 -1.882688838858 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 -1.187195890022 -1.323535645878 -1.882688838858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.187195890022 -1.323535645878 -1.882688838858 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.431295453332 -0.000075161326 0.022979023685 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 -6.431295453332 -0.000075161326 0.022979023685 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.695504088003 2.677073136822 -3.311316126141 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 -0.695504088003 2.677073136822 -3.311316126141 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.695370158402 -2.676778000403 -3.311523996015 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 -0.695370158402 -2.676778000403 -3.311523996015 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.192166517384 -0.000177307312 2.735032711379 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 -4.192166517384 -0.000177307312 2.735032711379 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207479461494 -2.201594912872 -0.375683270487 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 -3.207479461494 -2.201594912872 -0.375683270487 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 -3.207479461494 -2.201594912872 -0.375683270487 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207479461494 -2.201594912872 -0.375683270487 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.207537844836 2.201570911691 -0.375467841708 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 -3.207537844836 2.201570911691 -0.375467841708 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 -3.207537844836 2.201570911691 -0.375467841708 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.207537844836 2.201570911691 -0.375467841708 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 660.4903315334 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=164757679. 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) = -500.481859461 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. 62 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 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 394 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 -10.18818 -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 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -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 -0.31366 -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 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 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 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18865 1.22328 1.23677 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44448 1.45099 Alpha virt. eigenvalues -- 1.48259 1.50279 1.51873 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64710 1.66557 1.71388 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85594 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99394 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03240 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15875 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48408 2.52543 2.54763 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69127 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84919 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11852 3.14239 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46799 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94100 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 0.00001 -0.00002 -0.00010 -0.00004 2 2S 0.00012 0.00004 -0.00008 -0.00017 -0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 0.00004 4 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 5 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00003 6 3S -0.00140 -0.00030 0.00029 0.00047 -0.00133 7 3PX 0.00059 0.00008 -0.00030 -0.00004 0.00070 8 3PY -0.00016 0.00018 0.00026 -0.00012 -0.00044 9 3PZ -0.00038 -0.00001 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 0.00003 0.00001 -0.00003 -0.00011 -0.00005 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00002 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00009 0.00009 -0.00008 -0.00017 0.00011 18 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 19 2PY -0.00001 -0.00002 0.00005 0.00002 0.00001 20 2PZ 0.00001 -0.00003 0.00001 0.00001 0.00003 21 3S 0.00108 -0.00094 0.00029 0.00046 0.00133 22 3PX -0.00048 0.00035 -0.00030 -0.00004 -0.00070 23 3PY -0.00023 -0.00008 -0.00026 0.00012 -0.00044 24 3PZ 0.00033 -0.00019 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 -0.00002 0.00003 -0.00003 -0.00011 0.00005 28 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 29 4XZ -0.00002 0.00003 -0.00002 0.00002 -0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 31 3 C 1S 0.00001 -0.00001 0.00006 -0.00006 0.00021 32 2S 0.00011 -0.00011 0.00018 -0.00046 0.00109 33 2PX 0.00002 -0.00005 -0.00003 0.00004 0.00002 34 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00110 0.00087 -0.00118 0.00188 -0.00514 37 3PX -0.00004 0.00025 0.00025 -0.00102 0.00110 38 3PY 0.00052 -0.00039 0.00082 -0.00045 0.00183 39 3PZ 0.00002 -0.00035 -0.00040 -0.00009 0.00005 40 4XX -0.00003 0.00003 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 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 -0.00001 0.00004 0.00010 -0.00015 45 4YZ 0.00000 0.00002 0.00002 0.00003 -0.00007 46 4 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 47 2S -0.00008 -0.00002 -0.00010 -0.00016 0.00035 48 2PX 0.00004 -0.00002 0.00009 0.00013 -0.00014 49 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 50 2PZ 0.00004 -0.00005 0.00002 0.00021 -0.00029 51 3S 0.00073 0.00018 0.00078 -0.00016 -0.00023 52 3PX -0.00008 -0.00009 -0.00010 -0.00062 0.00159 53 3PY -0.00033 0.00021 -0.00001 -0.00020 0.00098 54 3PZ -0.00054 0.00026 -0.00057 -0.00026 0.00039 55 4XX -0.00004 0.00002 -0.00006 -0.00007 0.00011 56 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 57 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 58 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 59 4XZ -0.00003 0.00002 -0.00003 0.00001 0.00000 60 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 61 5 C 1S 0.00002 -0.00001 -0.00004 -0.00011 -0.00015 62 2S 0.00006 -0.00006 -0.00010 -0.00016 -0.00035 63 2PX -0.00005 0.00000 0.00009 0.00013 0.00014 64 2PY 0.00001 0.00000 -0.00007 -0.00005 0.00002 65 2PZ -0.00005 -0.00002 0.00002 0.00021 0.00029 66 3S -0.00055 0.00051 0.00078 -0.00016 0.00023 67 3PX 0.00002 -0.00012 -0.00010 -0.00062 -0.00159 68 3PY -0.00039 -0.00003 0.00001 0.00020 0.00098 69 3PZ 0.00060 -0.00003 -0.00057 -0.00026 -0.00039 70 4XX 0.00005 -0.00001 -0.00006 -0.00007 -0.00011 71 4YY 0.00002 0.00000 -0.00005 -0.00011 -0.00012 72 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 73 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 74 4XZ 0.00003 0.00001 -0.00003 0.00001 0.00000 75 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 76 6 C 1S -0.00002 -0.00001 0.00006 -0.00006 -0.00021 77 2S -0.00015 -0.00005 0.00018 -0.00046 -0.00109 78 2PX -0.00004 -0.00004 -0.00003 0.00004 -0.00002 79 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 80 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 81 3S 0.00139 0.00023 -0.00117 0.00187 0.00514 82 3PX 0.00016 0.00020 0.00025 -0.00102 -0.00111 83 3PY 0.00064 0.00010 -0.00082 0.00044 0.00184 84 3PZ -0.00018 -0.00030 -0.00040 -0.00009 -0.00005 85 4XX 0.00004 0.00001 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 0.00002 0.00001 0.00003 -0.00008 -0.00014 89 4XZ -0.00002 0.00000 0.00004 0.00010 0.00015 90 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00001 0.00003 0.00003 0.00002 -0.00003 92 2S -0.00012 0.00003 0.00014 -0.00020 -0.00037 93 8 H 1S 0.00001 0.00003 0.00003 0.00002 0.00003 94 2S 0.00012 -0.00003 0.00014 -0.00020 0.00037 95 9 H 1S -0.00001 0.00002 -0.00001 -0.00009 0.00010 96 2S -0.00010 0.00008 -0.00027 -0.00006 -0.00003 97 10 H 1S 0.00003 -0.00004 0.00002 0.00005 -0.00012 98 2S 0.00017 -0.00009 0.00017 0.00052 -0.00087 99 11 H 1S -0.00004 -0.00002 0.00002 0.00005 0.00012 100 2S -0.00019 0.00000 0.00017 0.00052 0.00087 101 12 H 1S 0.00002 0.00001 -0.00001 -0.00009 -0.00010 102 2S 0.00013 0.00002 -0.00027 -0.00006 0.00003 103 13 H 1S 0.00011 0.00001 -0.00008 -0.00003 -0.00016 104 2S -0.00040 -0.00025 0.00006 -0.00040 -0.00042 105 14 H 1S -0.00010 0.00006 -0.00008 -0.00003 0.00016 106 2S 0.00023 -0.00042 0.00006 -0.00040 0.00042 107 15 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 108 2S 0.00007 0.00026 0.04855 -0.00060 0.00000 109 2PX 0.00004 0.00016 0.00076 0.00006 0.00000 110 2PY -0.00038 0.00010 0.00000 0.00000 0.00013 111 2PZ -0.00004 -0.00017 -0.00052 -0.00005 0.00000 112 3S -0.00069 -0.00269 -0.01409 0.00255 0.00000 113 3PX -0.00012 -0.00048 -0.00091 0.00117 0.00000 114 3PY 0.00101 -0.00026 0.00000 0.00000 0.00010 115 3PZ 0.00012 0.00045 0.00027 -0.00089 0.00000 116 4XX 0.00003 0.00013 -0.00870 0.00008 0.00000 117 4YY 0.00011 0.00042 -0.00878 -0.00001 0.00000 118 4ZZ 0.00003 0.00011 -0.00871 -0.00004 0.00000 119 4XY -0.00017 0.00004 0.00000 0.00000 0.00000 120 4XZ -0.00003 -0.00011 0.00003 -0.00022 0.00000 121 4YZ 0.00017 -0.00004 0.00000 0.00000 0.00002 122 16 C 1S -0.00001 0.00000 -0.00014 0.70276 -0.70178 123 2S -0.00007 0.00026 -0.00042 0.03474 -0.03589 124 2PX 0.00016 -0.00020 -0.00001 -0.00033 0.00027 125 2PY -0.00006 0.00014 0.00013 0.00018 0.00017 126 2PZ -0.00011 0.00015 0.00001 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0.00005 0.00006 -0.00635 -0.00607 147 4YY 0.00013 -0.00003 -0.00004 -0.00638 -0.00572 148 4ZZ 0.00007 0.00001 -0.00005 -0.00630 -0.00596 149 4XY 0.00007 0.00006 -0.00004 0.00008 -0.00006 150 4XZ -0.00009 -0.00003 -0.00016 -0.00016 -0.00012 151 4YZ -0.00005 -0.00006 0.00000 0.00011 0.00002 152 18 H 1S 0.00004 0.00017 -0.00018 -0.00010 0.00000 153 2S 0.00003 0.00011 0.00246 0.00002 0.00000 154 19 H 1S -0.00002 0.00013 0.00006 -0.00022 0.00016 155 2S 0.00004 0.00011 0.00033 0.00145 -0.00017 156 20 H 1S 0.00008 0.00010 0.00006 -0.00022 -0.00016 157 2S 0.00002 0.00011 0.00033 0.00145 0.00018 158 21 H 1S 0.00003 0.00011 -0.00008 -0.00011 0.00000 159 2S 0.00006 0.00022 0.00274 0.00000 0.00000 160 22 O 1S 0.85437 0.50549 -0.00008 -0.00005 -0.00016 161 2S 0.02209 0.01315 -0.00007 -0.00002 -0.00050 162 2PX 0.00017 0.00010 0.00008 -0.00008 -0.00004 163 2PY 0.00075 0.00043 0.00000 0.00003 -0.00003 164 2PZ -0.00013 -0.00006 -0.00006 0.00006 0.00002 165 3S 0.01133 0.00650 0.00167 0.00069 0.00466 166 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4XZ 0.01094 136 4YZ 0.01430 137 17 C 1S 1.99238 138 2S 0.70395 139 2PX 0.58744 140 2PY 0.75198 141 2PZ 0.65507 142 3S 0.50408 143 3PX 0.23751 144 3PY 0.17144 145 3PZ 0.27955 146 4XX -0.00693 147 4YY 0.00815 148 4ZZ -0.00343 149 4XY 0.01082 150 4XZ 0.01094 151 4YZ 0.01430 152 18 H 1S 0.53862 153 2S 0.30640 154 19 H 1S 0.53223 155 2S 0.29826 156 20 H 1S 0.53223 157 2S 0.29826 158 21 H 1S 0.53904 159 2S 0.31146 160 22 O 1S 1.99238 161 2S 0.89918 162 2PX 0.93241 163 2PY 0.94934 164 2PZ 1.01547 165 3S 1.02323 166 3PX 0.52033 167 3PY 0.56558 168 3PZ 0.58455 169 4XX 0.00086 170 4YY -0.00162 171 4ZZ -0.00654 172 4XY 0.00754 173 4XZ 0.00382 174 4YZ 0.00628 175 23 O 1S 1.99238 176 2S 0.89918 177 2PX 0.93241 178 2PY 0.94932 179 2PZ 1.01548 180 3S 1.02323 181 3PX 0.52033 182 3PY 0.56557 183 3PZ 0.58457 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 4.926686 0.551159 -0.044488 -0.030722 -0.021559 0.511380 2 C 0.551159 4.926712 0.511369 -0.021558 -0.030721 -0.044491 3 C -0.044488 0.511369 5.029742 0.375294 -0.035368 -0.023856 4 C -0.030722 -0.021558 0.375294 5.061507 0.339176 -0.035368 5 C -0.021559 -0.030721 -0.035368 0.339176 5.061503 0.375297 6 C 0.511380 -0.044491 -0.023856 -0.035368 0.375297 5.029737 7 H 0.368704 -0.050674 0.006255 -0.000188 0.005456 -0.053714 8 H -0.050673 0.368705 -0.053714 0.005456 -0.000188 0.006255 9 H 0.007152 -0.041430 0.363141 -0.050000 0.005444 0.000206 10 H 0.002114 -0.006113 -0.038347 0.372524 -0.032922 0.002049 11 H -0.006112 0.002113 0.002049 -0.032923 0.372525 -0.038348 12 H -0.041431 0.007152 0.000206 0.005444 -0.050001 0.363142 13 H 0.003918 0.000943 0.001752 -0.030481 0.352022 -0.034007 14 H 0.000943 0.003918 -0.034007 0.352022 -0.030481 0.001753 15 C -0.000148 -0.000148 0.000315 -0.000419 -0.000420 0.000315 16 C -0.032997 -0.034456 0.159130 -0.009655 -0.018634 -0.011950 17 C -0.034446 -0.033001 -0.011951 -0.018636 -0.009651 0.159120 18 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 19 H 0.002520 -0.006346 -0.031330 0.001368 0.000292 0.001796 20 H -0.006345 0.002521 0.001796 0.000292 0.001367 -0.031326 21 H -0.000070 -0.000070 0.000909 0.000555 0.000555 0.000908 22 O 0.001072 0.000993 -0.000631 0.001087 -0.007169 -0.021072 23 O 0.000993 0.001072 -0.021075 -0.007169 0.001087 -0.000631 7 8 9 10 11 12 1 C 0.368704 -0.050673 0.007152 0.002114 -0.006112 -0.041431 2 C -0.050674 0.368705 -0.041430 -0.006113 0.002113 0.007152 3 C 0.006255 -0.053714 0.363141 -0.038347 0.002049 0.000206 4 C -0.000188 0.005456 -0.050000 0.372524 -0.032923 0.005444 5 C 0.005456 -0.000188 0.005444 -0.032922 0.372525 -0.050001 6 C -0.053714 0.006255 0.000206 0.002049 -0.038348 0.363142 7 H 0.622242 -0.007451 -0.000136 0.000006 -0.000043 -0.007466 8 H -0.007451 0.622241 -0.007466 -0.000043 0.000006 -0.000136 9 H -0.000136 -0.007466 0.610285 -0.000811 -0.000125 -0.000004 10 H 0.000006 -0.000043 -0.000811 0.604325 -0.013179 -0.000125 11 H -0.000043 0.000006 -0.000125 -0.013179 0.604327 -0.000811 12 H -0.007466 -0.000136 -0.000004 -0.000125 -0.000811 0.610285 13 H -0.000192 0.000016 -0.000175 0.004663 -0.040775 -0.000702 14 H 0.000016 -0.000192 -0.000702 -0.040774 0.004663 -0.000175 15 C 0.000000 0.000000 -0.000094 -0.000022 -0.000022 -0.000094 16 C -0.000002 0.001182 -0.014280 0.002674 0.000377 0.001869 17 C 0.001182 -0.000002 0.001870 0.000377 0.002674 -0.014277 18 H 0.000000 0.000000 0.000001 -0.000002 -0.000002 0.000001 19 H 0.000003 0.000553 -0.001371 -0.000098 0.000006 -0.000049 20 H 0.000553 0.000003 -0.000049 0.000006 -0.000098 -0.001370 21 H 0.000000 0.000000 0.000011 0.000046 0.000046 0.000011 22 O -0.000032 0.000002 -0.000023 -0.000035 0.000097 0.001400 23 O 0.000002 -0.000032 0.001400 0.000097 -0.000035 -0.000023 13 14 15 16 17 18 1 C 0.003918 0.000943 -0.000148 -0.032997 -0.034446 0.000013 2 C 0.000943 0.003918 -0.000148 -0.034456 -0.033001 0.000013 3 C 0.001752 -0.034007 0.000315 0.159130 -0.011951 -0.000132 4 C -0.030481 0.352022 -0.000419 -0.009655 -0.018636 0.000098 5 C 0.352022 -0.030481 -0.000420 -0.018634 -0.009651 0.000098 6 C -0.034007 0.001753 0.000315 -0.011950 0.159120 -0.000132 7 H -0.000192 0.000016 0.000000 -0.000002 0.001182 0.000000 8 H 0.000016 -0.000192 0.000000 0.001182 -0.000002 0.000000 9 H -0.000175 -0.000702 -0.000094 -0.014280 0.001870 0.000001 10 H 0.004663 -0.040774 -0.000022 0.002674 0.000377 -0.000002 11 H -0.040775 0.004663 -0.000022 0.000377 0.002674 -0.000002 12 H -0.000702 -0.000175 -0.000094 0.001869 -0.014277 0.000001 13 H 0.608711 -0.014024 -0.000779 0.001400 -0.012455 0.000316 14 H -0.014024 0.608711 -0.000779 -0.012453 0.001400 0.000316 15 C -0.000779 -0.000779 4.680549 -0.052125 -0.052125 0.364829 16 C 0.001400 -0.012453 -0.052125 4.956493 0.452975 0.003054 17 C -0.012455 0.001400 -0.052125 0.452975 4.956484 0.003054 18 H 0.000316 0.000316 0.364829 0.003054 0.003054 0.610364 19 H -0.000069 0.000687 0.005572 0.382446 -0.039909 0.000111 20 H 0.000687 -0.000069 0.005572 -0.039910 0.382446 0.000111 21 H -0.001633 -0.001633 0.357228 0.005197 0.005197 -0.062045 22 O 0.016357 -0.000047 0.246434 -0.032245 0.209167 -0.037523 23 O -0.000046 0.016356 0.246436 0.209163 -0.032244 -0.037523 19 20 21 22 23 1 C 0.002520 -0.006345 -0.000070 0.001072 0.000993 2 C -0.006346 0.002521 -0.000070 0.000993 0.001072 3 C -0.031330 0.001796 0.000909 -0.000631 -0.021075 4 C 0.001368 0.000292 0.000555 0.001087 -0.007169 5 C 0.000292 0.001367 0.000555 -0.007169 0.001087 6 C 0.001796 -0.031326 0.000908 -0.021072 -0.000631 7 H 0.000003 0.000553 0.000000 -0.000032 0.000002 8 H 0.000553 0.000003 0.000000 0.000002 -0.000032 9 H -0.001371 -0.000049 0.000011 -0.000023 0.001400 10 H -0.000098 0.000006 0.000046 -0.000035 0.000097 11 H 0.000006 -0.000098 0.000046 0.000097 -0.000035 12 H -0.000049 -0.001370 0.000011 0.001400 -0.000023 13 H -0.000069 0.000687 -0.001633 0.016357 -0.000046 14 H 0.000687 -0.000069 -0.001633 -0.000047 0.016356 15 C 0.005572 0.005572 0.357228 0.246434 0.246436 16 C 0.382446 -0.039910 0.005197 -0.032245 0.209163 17 C -0.039909 0.382446 0.005197 0.209167 -0.032244 18 H 0.000111 0.000111 -0.062045 -0.037523 -0.037523 19 H 0.551259 -0.001043 -0.000368 0.002415 -0.037954 20 H -0.001043 0.551252 -0.000368 -0.037954 0.002415 21 H -0.000368 -0.000368 0.641498 -0.047736 -0.047736 22 O 0.002415 -0.037954 -0.047736 8.238484 -0.040235 23 O -0.037954 0.002415 -0.047736 -0.040235 8.238494 Mulliken charges: 1 1 C -0.107662 2 C -0.107662 3 C -0.157059 4 C -0.277705 5 C -0.277706 6 C -0.157061 7 H 0.115478 8 H 0.115478 9 H 0.127155 10 H 0.143589 11 H 0.143588 12 H 0.127153 13 H 0.144554 14 H 0.144553 15 C 0.199926 16 C 0.082746 17 C 0.082752 18 H 0.154983 19 H 0.169509 20 H 0.169511 21 H 0.149496 22 O -0.492807 23 O -0.492810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007817 2 C 0.007816 3 C -0.029904 4 C 0.010438 5 C 0.010436 6 C -0.029909 15 C 0.504404 16 C 0.252256 17 C 0.252263 22 O -0.492807 23 O -0.492810 APT charges: 1 1 C -0.484304 2 C -0.484316 3 C -0.592962 4 C -0.861216 5 C -0.861218 6 C -0.592964 7 H 0.584568 8 H 0.584565 9 H 0.460219 10 H 0.546149 11 H 0.546150 12 H 0.460227 13 H 0.334923 14 H 0.334926 15 C -0.539856 16 C -0.365228 17 C -0.365227 18 H 0.630609 19 H 0.517989 20 H 0.517982 21 H 0.319939 22 O -0.345474 23 O -0.345481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100264 2 C 0.100249 3 C -0.132744 4 C 0.019859 5 C 0.019855 6 C -0.132737 15 C 0.410693 16 C 0.152760 17 C 0.152755 22 O -0.345474 23 O -0.345481 Electronic spatial extent (au): = 1390.8535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0000 Z= -0.2097 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7281 XY= 0.0001 XZ= -2.6012 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5770 ZZ= 2.8536 XY= 0.0001 XZ= -2.6012 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8792 YYY= 0.0008 ZZZ= -2.9506 XYY= 5.2690 XXY= -0.0009 XXZ= 1.4965 XZZ= -3.9427 YZZ= -0.0003 YYZ= -5.0906 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6004 YYYY= -454.7200 ZZZZ= -407.1530 XXXY= 0.0017 XXXZ= -19.5302 YYYX= -0.0005 YYYZ= -0.0004 ZZZX= 0.3717 ZZZY= 0.0013 XXYY= -253.5511 XXZZ= -216.4333 YYZZ= -137.9516 XXYZ= -0.0012 YYXZ= -3.5033 ZZXY= -0.0003 N-N= 6.604903315334D+02 E-N=-2.486034588004D+03 KE= 4.958094394340D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170435 29.026818 2 O -19.170431 29.026980 3 O -10.293254 15.889667 4 O -10.241240 15.882510 5 O -10.240713 15.893946 6 O -10.188199 15.891613 7 O -10.188175 15.884873 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166793 15.876189 11 O -10.166281 15.886106 12 O -1.088071 2.283558 13 O -0.999382 2.767634 14 O -0.835082 1.394708 15 O -0.760558 1.677531 16 O -0.734136 1.497485 17 O -0.732312 1.513679 18 O -0.641314 1.900751 19 O -0.612376 1.610843 20 O -0.599429 1.542410 21 O -0.587122 1.401539 22 O -0.527543 1.247148 23 O -0.511450 1.103897 24 O -0.493561 1.049546 25 O -0.470951 1.359539 26 O -0.443155 1.027661 27 O -0.442928 1.608619 28 O -0.434991 1.690142 29 O -0.406475 1.392587 30 O -0.399566 1.219052 31 O -0.388387 1.811944 32 O -0.385878 1.223207 33 O -0.372177 1.422838 34 O -0.355789 1.385031 35 O -0.347157 2.473931 36 O -0.324461 1.482236 37 O -0.317521 1.405700 38 O -0.313655 1.774067 39 O -0.279438 1.502693 40 O -0.202592 1.352074 41 O -0.183879 1.752016 42 V 0.000729 1.510753 43 V 0.017749 1.637705 44 V 0.080534 0.954769 45 V 0.107048 1.041236 46 V 0.113916 1.991222 47 V 0.120986 0.961822 48 V 0.125972 1.514238 49 V 0.132781 1.334270 50 V 0.144511 1.273961 51 V 0.146386 1.254250 52 V 0.164471 1.925110 53 V 0.168395 1.646613 54 V 0.175844 1.299163 55 V 0.191582 1.262891 56 V 0.192287 1.997598 57 V 0.203076 1.233102 58 V 0.228769 1.228860 59 V 0.235372 1.167256 60 V 0.242939 1.427159 61 V 0.252970 1.464717 62 V 0.309581 1.689256 63 V 0.313850 1.508017 64 V 0.327890 1.919292 65 V 0.358490 2.545215 66 V 0.437474 1.981456 67 V 0.471550 1.808780 68 V 0.475914 1.813617 69 V 0.493246 1.677257 70 V 0.513319 2.067477 71 V 0.522678 1.954707 72 V 0.542353 2.475996 73 V 0.544417 1.920812 74 V 0.552829 1.951774 75 V 0.561825 2.277046 76 V 0.574674 2.142332 77 V 0.605496 2.269703 78 V 0.618993 1.980533 79 V 0.636773 1.989858 80 V 0.646222 2.490629 81 V 0.677815 2.473509 82 V 0.688271 2.500656 83 V 0.708620 2.479217 84 V 0.722638 2.480985 85 V 0.745059 2.569221 86 V 0.771353 2.526688 87 V 0.778571 2.228492 88 V 0.801056 2.668548 89 V 0.807653 2.458863 90 V 0.816149 2.575259 91 V 0.834043 2.514399 92 V 0.850862 2.703801 93 V 0.851669 2.261046 94 V 0.856991 2.778653 95 V 0.881762 2.806104 96 V 0.882715 2.627003 97 V 0.888650 2.727650 98 V 0.893906 2.460823 99 V 0.896013 2.577730 100 V 0.914002 2.683316 101 V 0.924716 2.584024 102 V 0.941922 2.582432 103 V 0.952606 2.695570 104 V 1.007922 2.239707 105 V 1.014824 2.432073 106 V 1.026737 2.835742 107 V 1.038011 2.336677 108 V 1.097699 3.176115 109 V 1.098683 2.941530 110 V 1.129618 2.461313 111 V 1.187413 2.701356 112 V 1.188654 3.037381 113 V 1.223280 2.411664 114 V 1.236775 2.496411 115 V 1.281792 2.619732 116 V 1.292340 2.575661 117 V 1.378408 2.658464 118 V 1.379646 2.833253 119 V 1.428281 2.612353 120 V 1.444477 2.590137 121 V 1.450995 2.632997 122 V 1.482593 2.611941 123 V 1.502794 2.854281 124 V 1.518726 2.815037 125 V 1.531065 2.760485 126 V 1.622117 2.793478 127 V 1.647096 2.765022 128 V 1.665566 2.877725 129 V 1.713884 2.911167 130 V 1.736639 2.905681 131 V 1.771977 2.929482 132 V 1.775581 3.074898 133 V 1.795622 3.099247 134 V 1.855937 3.224042 135 V 1.862783 3.107645 136 V 1.899399 3.317370 137 V 1.915602 3.229680 138 V 1.931430 3.860295 139 V 1.969221 3.391365 140 V 1.987787 3.402571 141 V 1.993944 3.617260 142 V 2.005368 3.415496 143 V 2.027546 3.666203 144 V 2.032404 3.533167 145 V 2.057477 3.452221 146 V 2.104198 3.470990 147 V 2.128637 3.540905 148 V 2.158750 3.709479 149 V 2.163797 3.695913 150 V 2.218037 3.479220 151 V 2.240134 3.498003 152 V 2.258263 3.596300 153 V 2.270197 3.522937 154 V 2.304356 3.965386 155 V 2.314268 3.629635 156 V 2.320755 3.612402 157 V 2.385422 3.744552 158 V 2.409833 3.825998 159 V 2.411498 3.714467 160 V 2.445119 3.898512 161 V 2.457687 3.856369 162 V 2.484079 3.901022 163 V 2.525435 3.951427 164 V 2.547626 4.030069 165 V 2.595621 4.300134 166 V 2.629206 4.423023 167 V 2.673309 4.227669 168 V 2.691275 4.250895 169 V 2.698565 4.367722 170 V 2.704135 4.335415 171 V 2.737010 4.261349 172 V 2.756534 4.301613 173 V 2.834010 4.415762 174 V 2.849192 4.641349 175 V 2.859953 4.635446 176 V 2.945395 4.770589 177 V 3.118525 4.888282 178 V 3.142387 4.867315 179 V 4.014546 10.856270 180 V 4.145372 10.684774 181 V 4.149620 10.153378 182 V 4.251755 10.325600 183 V 4.276318 10.302872 184 V 4.373829 10.564940 185 V 4.412376 10.414649 186 V 4.467994 10.422227 187 V 4.512067 10.458666 188 V 4.677914 10.784274 189 V 4.940997 11.865027 Total kinetic energy from orbitals= 4.958094394340D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.527 0.001 175.146 -1.192 0.001 128.425 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 0.018761083 0.018678275 0.000428783 2 6 0.018763856 -0.018676796 0.000428311 3 6 -0.019805516 -0.001093481 -0.007028568 4 6 -0.000892336 0.008981829 0.012539075 5 6 -0.000891996 -0.008982878 0.012538133 6 6 -0.019804524 0.001094596 -0.007026995 7 1 -0.000353076 -0.000822149 -0.002242764 8 1 -0.000352664 0.000822446 -0.002243253 9 1 0.004468987 0.000257536 0.000203825 10 1 -0.004647988 -0.001710748 -0.004546297 11 1 -0.004647953 0.001710956 -0.004545603 12 1 0.004467886 -0.000257847 0.000203007 13 1 0.008483007 0.000239770 -0.003087296 14 1 0.008483305 -0.000239185 -0.003087586 15 6 0.021049346 0.000001522 -0.021553716 16 6 -0.001343991 0.021226481 0.022365829 17 6 -0.001345270 -0.021229230 0.022364764 18 1 -0.000673851 -0.000000428 0.008315668 19 1 -0.003593972 -0.005363894 -0.009560911 20 1 -0.003594842 0.005364134 -0.009562025 21 1 -0.007453247 -0.000000131 -0.001846222 22 8 -0.007537962 0.017449379 -0.001527379 23 8 -0.007538281 -0.017450158 -0.001528783 ------------------------------------------------------------------- Cartesian Forces: Max 0.022365829 RMS 0.010076152 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015319348 RMS 0.003644723 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 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 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40717 0.40995 0.43346 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D95 1 0.55207 0.55204 0.18644 -0.18644 0.13882 D98 R23 D87 D85 D14 1 -0.13882 -0.13839 -0.11768 0.11768 -0.11476 RFO step: Lambda0=4.430749102D-03 Lambda=-1.42232983D-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)= 0.03191352 RMS(Int)= 0.00050426 Iteration 2 RMS(Cart)= 0.00052616 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 -0.01365 0.00000 -0.00166 -0.00219 2.65539 R2 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62414 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62415 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84864 0.00304 0.00000 0.00834 0.00847 2.85710 R7 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R8 4.05245 0.00079 0.00000 0.17511 0.17528 4.22773 R9 2.91200 0.00339 0.00000 0.02077 0.02069 2.93270 R10 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R11 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R12 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R13 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R14 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R15 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R16 4.05260 0.00079 0.00000 0.17509 0.17526 4.22786 R17 4.29197 0.00202 0.00000 0.05762 0.05768 4.34965 R18 4.29189 0.00202 0.00000 0.05763 0.05769 4.34959 R19 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R20 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 R21 2.74459 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R22 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70705 R23 2.64724 0.00406 0.00000 -0.01757 -0.01702 2.63022 R24 2.02849 0.00228 0.00000 0.00378 0.00378 2.03226 R25 2.66902 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R26 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R27 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64270 A1 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A2 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A3 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A4 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A5 2.09699 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A6 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A7 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A8 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A9 1.66902 0.00668 0.00000 0.03130 0.03107 1.70009 A10 2.00368 0.00024 0.00000 0.01006 0.01000 2.01368 A11 1.69712 -0.00309 0.00000 -0.03397 -0.03404 1.66309 A12 1.71089 0.00004 0.00000 0.00502 0.00553 1.71642 A13 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A14 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A15 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92197 A16 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A17 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A18 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A19 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96756 A20 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A21 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A22 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A23 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92197 A24 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A25 2.09766 -0.00051 0.00000 0.00063 0.00113 2.09879 A26 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A27 1.66900 0.00668 0.00000 0.03130 0.03107 1.70007 A28 2.00368 0.00024 0.00000 0.01006 0.01001 2.01369 A29 1.69709 -0.00309 0.00000 -0.03397 -0.03403 1.66305 A30 1.71092 0.00004 0.00000 0.00502 0.00552 1.71644 A31 2.14659 -0.00067 0.00000 0.00471 0.00485 2.15144 A32 2.14661 -0.00067 0.00000 0.00471 0.00485 2.15146 A33 2.02283 -0.00537 0.00000 -0.05676 -0.05656 1.96628 A34 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A35 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A36 1.89787 -0.00030 0.00000 0.00782 0.00758 1.90546 A37 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A38 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A39 1.88090 -0.00063 0.00000 -0.00868 -0.00863 1.87227 A40 1.53292 0.00303 0.00000 0.00498 0.00431 1.53724 A41 1.79125 0.00538 0.00000 0.01993 0.01978 1.81103 A42 2.30116 -0.00510 0.00000 -0.03761 -0.03740 2.26376 A43 1.90598 -0.00242 0.00000 -0.00155 -0.00170 1.90428 A44 1.94096 0.00391 0.00000 0.03389 0.03379 1.97475 A45 1.88088 -0.00063 0.00000 -0.00868 -0.00863 1.87225 A46 1.53286 0.00303 0.00000 0.00499 0.00433 1.53719 A47 1.79126 0.00538 0.00000 0.01993 0.01978 1.81104 A48 2.30119 -0.00510 0.00000 -0.03761 -0.03740 2.26378 A49 1.90599 -0.00242 0.00000 -0.00154 -0.00170 1.90429 A50 1.94097 0.00391 0.00000 0.03389 0.03379 1.97476 A51 1.07246 -0.00008 0.00000 -0.00572 -0.00590 1.06655 A52 1.81212 -0.00011 0.00000 -0.00101 -0.00103 1.81110 A53 1.81214 -0.00011 0.00000 -0.00101 -0.00103 1.81111 A54 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A55 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -2.96998 0.00234 0.00000 0.03190 0.03217 -2.93781 D3 2.96997 -0.00234 0.00000 -0.03190 -0.03217 2.93781 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.61600 -0.00369 0.00000 0.00945 0.00927 -0.60673 D6 2.95427 0.00061 0.00000 0.01160 0.01131 2.96558 D7 1.15996 -0.00334 0.00000 -0.01118 -0.01149 1.14848 D8 2.69902 -0.00134 0.00000 0.04102 0.04100 2.74002 D9 -0.01389 0.00297 0.00000 0.04317 0.04304 0.02914 D10 -1.80820 -0.00098 0.00000 0.02039 0.02024 -1.78796 D11 0.61602 0.00369 0.00000 -0.00945 -0.00927 0.60675 D12 -2.95429 -0.00061 0.00000 -0.01160 -0.01130 -2.96559 D13 -1.16000 0.00334 0.00000 0.01119 0.01150 -1.14851 D14 -2.69900 0.00134 0.00000 -0.04102 -0.04101 -2.74001 D15 0.01387 -0.00297 0.00000 -0.04317 -0.04304 -0.02916 D16 1.80816 0.00098 0.00000 -0.02038 -0.02024 1.78792 D17 -0.58684 -0.00322 0.00000 0.01122 0.01103 -0.57581 D18 1.52836 -0.00320 0.00000 0.00297 0.00293 1.53129 D19 -2.74962 -0.00349 0.00000 -0.00007 -0.00008 -2.74970 D20 2.95954 0.00120 0.00000 0.01836 0.01822 2.97776 D21 -1.20844 0.00123 0.00000 0.01011 0.01011 -1.19833 D22 0.79676 0.00094 0.00000 0.00708 0.00710 0.80386 D23 1.17333 0.00265 0.00000 0.02740 0.02698 1.20030 D24 -2.99465 0.00267 0.00000 0.01915 0.01887 -2.97578 D25 -0.98945 0.00238 0.00000 0.01611 0.01586 -0.97359 D26 1.01690 -0.00249 0.00000 -0.01742 -0.01717 0.99973 D27 -1.31389 0.00195 0.00000 0.02336 0.02343 -1.29047 D28 3.02753 -0.00299 0.00000 -0.01345 -0.01351 3.01403 D29 -1.10289 -0.00276 0.00000 -0.01805 -0.01765 -1.12054 D30 2.84951 0.00168 0.00000 0.02274 0.02294 2.87245 D31 0.90775 -0.00326 0.00000 -0.01408 -0.01399 0.89376 D32 -3.13481 -0.00233 0.00000 -0.02199 -0.02168 3.12670 D33 0.81759 0.00211 0.00000 0.01879 0.01891 0.83650 D34 -1.12417 -0.00283 0.00000 -0.01803 -0.01802 -1.14219 D35 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D36 2.09894 -0.00001 0.00000 -0.00937 -0.00942 2.08952 D37 -2.15614 0.00034 0.00000 -0.00920 -0.00935 -2.16549 D38 -2.09889 0.00001 0.00000 0.00937 0.00942 -2.08947 D39 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D40 2.02813 0.00035 0.00000 0.00017 0.00007 2.02820 D41 2.15620 -0.00034 0.00000 0.00920 0.00935 2.16554 D42 -2.02807 -0.00035 0.00000 -0.00017 -0.00007 -2.02815 D43 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D44 1.72176 -0.00041 0.00000 0.02539 0.02541 1.74717 D45 -0.46338 0.00052 0.00000 0.01905 0.01930 -0.44408 D46 -2.53230 -0.00023 0.00000 0.02017 0.02026 -2.51204 D47 0.58680 0.00322 0.00000 -0.01122 -0.01103 0.57576 D48 -2.95955 -0.00120 0.00000 -0.01836 -0.01822 -2.97776 D49 -1.17332 -0.00265 0.00000 -0.02741 -0.02698 -1.20030 D50 -1.52841 0.00320 0.00000 -0.00297 -0.00293 -1.53134 D51 1.20843 -0.00122 0.00000 -0.01011 -0.01011 1.19832 D52 2.99465 -0.00267 0.00000 -0.01916 -0.01888 2.97578 D53 2.74957 0.00349 0.00000 0.00007 0.00008 2.74966 D54 -0.79678 -0.00094 0.00000 -0.00708 -0.00710 -0.80387 D55 0.98945 -0.00238 0.00000 -0.01612 -0.01586 0.97359 D56 0.46332 -0.00052 0.00000 -0.01904 -0.01930 0.44402 D57 -1.72182 0.00041 0.00000 -0.02538 -0.02540 -1.74722 D58 2.53224 0.00023 0.00000 -0.02016 -0.02026 2.51198 D59 -1.01687 0.00249 0.00000 0.01742 0.01717 -0.99970 D60 1.31392 -0.00195 0.00000 -0.02336 -0.02343 1.29049 D61 -3.02751 0.00299 0.00000 0.01345 0.01351 -3.01401 D62 1.10291 0.00276 0.00000 0.01805 0.01765 1.12056 D63 -2.84949 -0.00168 0.00000 -0.02274 -0.02295 -2.87243 D64 -0.90773 0.00326 0.00000 0.01408 0.01399 -0.89374 D65 3.13483 0.00234 0.00000 0.02199 0.02168 -3.12667 D66 -0.81757 -0.00211 0.00000 -0.01879 -0.01891 -0.83648 D67 1.12419 0.00283 0.00000 0.01803 0.01802 1.14221 D68 -0.50831 0.00079 0.00000 0.02370 0.02383 -0.48448 D69 1.20931 0.00071 0.00000 0.02209 0.02219 1.23150 D70 0.50834 -0.00079 0.00000 -0.02370 -0.02383 0.48451 D71 -1.20925 -0.00071 0.00000 -0.02209 -0.02219 -1.23144 D72 2.58752 0.00006 0.00000 0.00313 0.00323 2.59075 D73 -2.58754 -0.00006 0.00000 -0.00313 -0.00323 -2.59077 D74 0.45636 0.00257 0.00000 0.01373 0.01388 0.47024 D75 1.56448 0.00246 0.00000 0.00747 0.00742 1.57190 D76 -1.56450 -0.00246 0.00000 -0.00747 -0.00742 -1.57192 D77 -0.45638 -0.00257 0.00000 -0.01373 -0.01387 -0.47025 D78 2.08566 0.00575 0.00000 0.05532 0.05564 2.14130 D79 -1.98680 -0.00038 0.00000 0.00156 0.00165 -1.98515 D80 0.05722 0.00152 0.00000 0.02046 0.02050 0.07772 D81 -2.08567 -0.00575 0.00000 -0.05532 -0.05564 -2.14131 D82 1.98679 0.00038 0.00000 -0.00156 -0.00165 1.98514 D83 -0.05723 -0.00152 0.00000 -0.02046 -0.02050 -0.07773 D84 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D85 -1.80650 -0.00098 0.00000 0.02192 0.02161 -1.78489 D86 1.93346 0.00478 0.00000 0.01811 0.01786 1.95132 D87 1.80656 0.00098 0.00000 -0.02193 -0.02162 1.78494 D88 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D89 -2.54315 0.00576 0.00000 -0.00382 -0.00376 -2.54691 D90 -1.93348 -0.00478 0.00000 -0.01811 -0.01786 -1.95134 D91 2.54321 -0.00576 0.00000 0.00381 0.00375 2.54696 D92 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D93 -1.95620 -0.00009 0.00000 0.01348 0.01345 -1.94275 D94 0.03618 0.00082 0.00000 0.01264 0.01256 0.04874 D95 2.71083 -0.00651 0.00000 -0.00814 -0.00839 2.70244 D96 1.95621 0.00009 0.00000 -0.01349 -0.01346 1.94276 D97 -0.03616 -0.00082 0.00000 -0.01264 -0.01256 -0.04872 D98 -2.71089 0.00651 0.00000 0.00815 0.00840 -2.70249 Item Value Threshold Converged? Maximum Force 0.015319 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121705 0.001800 NO RMS Displacement 0.031916 0.001200 NO Predicted change in Energy=-4.921434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072544 -0.702515 -0.677919 2 6 0 2.072501 0.702657 -0.677856 3 6 0 1.135133 1.360215 0.107813 4 6 0 0.709959 0.775886 1.435846 5 6 0 0.709994 -0.776031 1.435771 6 6 0 1.135228 -1.360210 0.107694 7 1 0 2.656780 -1.246298 -1.416214 8 1 0 2.656701 1.246545 -1.416100 9 1 0 0.999113 2.436031 0.006248 10 1 0 1.412856 1.141908 2.202197 11 1 0 1.412887 -1.142094 2.202107 12 1 0 0.999271 -2.436023 0.006020 13 1 0 -0.275694 -1.170206 1.724376 14 1 0 -0.275739 1.169987 1.724517 15 6 0 -2.384132 -0.000044 0.350367 16 6 0 -0.689491 0.695968 -1.003343 17 6 0 -0.689482 -0.695884 -1.003415 18 1 0 -3.445366 -0.000045 0.067085 19 1 0 -0.419177 1.383018 -1.785288 20 1 0 -0.419115 -1.382863 -1.785401 21 1 0 -2.236918 -0.000095 1.437261 22 8 0 -1.746774 -1.153708 -0.210816 23 8 0 -1.746804 1.153689 -0.210704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405172 0.000000 3 C 2.398118 1.388638 0.000000 4 C 2.917244 2.515873 1.511914 0.000000 5 C 2.515876 2.917252 2.551031 1.551916 0.000000 6 C 1.388636 2.398121 2.720424 2.551028 1.511912 7 H 1.087249 2.164482 3.381120 4.001698 3.484960 8 H 2.164483 1.087248 2.156479 3.484956 4.001705 9 H 3.386858 2.150521 1.089126 2.209851 3.527671 10 H 3.483124 2.987101 2.123966 1.102421 2.181722 11 H 2.987127 3.483157 3.274868 2.181722 1.102421 12 H 2.150520 3.386859 3.800031 3.527670 2.209851 13 H 3.391751 3.846082 3.317640 2.200462 1.100112 14 H 3.846089 3.391758 2.154177 1.100112 2.200461 15 C 4.627397 4.627375 3.780788 3.369529 3.369551 16 C 3.112956 2.781112 2.237218 2.813270 3.174053 17 C 2.781147 3.112949 2.965061 3.174041 2.813287 18 H 5.612114 5.612092 4.778382 4.443231 4.443250 19 H 3.432840 2.810294 2.449537 3.466880 4.038779 20 H 2.810294 3.432812 3.677556 4.038742 3.466854 21 H 4.851685 4.851667 3.871512 3.047332 3.047355 22 O 3.874138 4.272127 3.837541 3.531340 2.981543 23 O 4.272143 3.874112 2.906831 2.981534 3.531367 6 7 8 9 10 6 C 0.000000 7 H 2.156476 0.000000 8 H 3.381123 2.492843 0.000000 9 H 3.800034 4.281448 2.487076 0.000000 10 H 3.274845 4.510406 3.827554 2.582272 0.000000 11 H 2.123967 3.827580 4.510442 4.218528 2.284002 12 H 1.089126 2.487072 4.281448 4.872053 4.218510 13 H 2.154173 4.297498 4.929727 4.193094 2.902651 14 H 3.317656 4.929735 4.297504 2.486074 1.755085 15 C 3.780851 5.484956 5.484924 4.183208 4.376122 16 C 2.965109 3.891065 3.416212 2.626495 3.859302 17 C 2.237288 3.416259 3.891051 3.698602 4.251265 18 H 4.778445 6.402305 6.402269 5.068685 5.428175 19 H 3.677615 4.063376 3.100960 2.515946 4.394828 20 H 2.449551 3.100980 4.063350 4.450318 5.062758 21 H 3.871567 5.800312 5.800283 4.295859 3.900020 22 O 2.906893 4.566491 5.157956 4.524736 4.590833 23 O 3.837600 5.157978 4.566449 3.038343 3.975636 11 12 13 14 15 11 H 0.000000 12 H 2.582271 0.000000 13 H 1.755084 2.486076 0.000000 14 H 2.902631 4.193111 2.340193 0.000000 15 C 4.376136 4.183298 2.775372 2.775352 0.000000 16 C 4.251279 3.698662 3.330808 2.799482 2.277888 17 C 3.859330 2.626581 2.799473 3.330806 2.277885 18 H 5.428187 5.068778 3.763338 3.763321 1.098393 19 H 5.062802 4.450376 4.342497 3.519188 3.214799 20 H 4.394817 2.515979 3.519137 4.342479 3.214808 21 H 3.900030 4.295942 2.301738 2.301702 1.096818 22 O 3.975649 3.038439 2.430909 3.362888 1.432513 23 O 4.590852 4.524812 3.362914 2.430921 1.432512 16 17 18 19 20 16 C 0.000000 17 C 1.391852 0.000000 18 H 3.037285 3.037278 0.000000 19 H 1.075428 2.237458 3.808145 0.000000 20 H 2.237467 1.075426 3.808161 2.765881 0.000000 21 H 2.972470 2.972470 1.826945 3.949937 3.949937 22 O 2.273158 1.398457 2.072048 3.267484 2.072319 23 O 1.398461 2.273156 2.072048 2.072317 3.267495 21 22 23 21 H 0.000000 22 O 2.070561 0.000000 23 O 2.070560 2.307398 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 2.068037 -0.702527 -0.708313 2 6 0 2.067999 0.702646 -0.708258 3 6 0 1.142046 1.360212 0.090825 4 6 0 0.736039 0.775893 1.424847 5 6 0 0.736068 -0.776023 1.424782 6 6 0 1.142130 -1.360212 0.090722 7 1 0 2.641577 -1.246316 -1.454941 8 1 0 2.641509 1.246526 -1.454842 9 1 0 1.004581 2.436027 -0.008778 10 1 0 1.449902 1.141918 2.180993 11 1 0 1.449924 -1.142084 2.180918 12 1 0 1.004719 -2.436026 -0.008975 13 1 0 -0.245362 -1.170193 1.727555 14 1 0 -0.245398 1.169999 1.727681 15 6 0 -2.373365 -0.000033 0.384046 16 6 0 -0.698393 0.695964 -0.993934 17 6 0 -0.698390 -0.695887 -0.993997 18 1 0 -3.438569 -0.000032 0.116077 19 1 0 -0.439367 1.383008 -1.779695 20 1 0 -0.439315 -1.382873 -1.779791 21 1 0 -2.210514 -0.000077 1.468707 22 8 0 -1.744159 -1.153703 -0.186251 23 8 0 -1.744180 1.153694 -0.186154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063262 1.0592131 0.9899645 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 656.2996361704 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\TS exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000003 -0.006235 0.000002 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=164757679. 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) = -500.486813454 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.008258505 0.006046883 0.001195922 2 6 0.008259537 -0.006046433 0.001195949 3 6 -0.008643748 -0.000586125 -0.003670306 4 6 0.000205980 0.002875965 0.004856054 5 6 0.000206179 -0.002876426 0.004855712 6 6 -0.008643443 0.000586839 -0.003669665 7 1 -0.000581944 -0.000240272 -0.001146037 8 1 -0.000581808 0.000240366 -0.001146222 9 1 0.002389346 0.000226462 0.000483056 10 1 -0.001506693 -0.000581962 -0.001408101 11 1 -0.001506698 0.000582011 -0.001407862 12 1 0.002388831 -0.000226519 0.000482647 13 1 0.003324240 -0.000540257 -0.001798130 14 1 0.003324387 0.000540711 -0.001798248 15 6 0.007250814 0.000000563 -0.007834401 16 6 0.000816411 0.009554838 0.009117990 17 6 0.000816758 -0.009556264 0.009117629 18 1 -0.000424567 -0.000000178 0.003740762 19 1 -0.001635025 -0.002790287 -0.004252660 20 1 -0.001635844 0.002790519 -0.004253159 21 1 -0.003956608 -0.000000252 0.000137676 22 8 -0.004062208 0.005745856 -0.001399039 23 8 -0.004062402 -0.005746038 -0.001399568 ------------------------------------------------------------------- Cartesian Forces: Max 0.009556264 RMS 0.004102056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753716 RMS 0.001408827 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 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 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40713 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D95 1 0.55579 0.55576 0.18265 -0.18265 0.14312 D98 R23 D87 D85 D14 1 -0.14311 -0.13455 -0.11440 0.11440 -0.11013 RFO step: Lambda0=7.662764449D-04 Lambda=-3.68943614D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752359 RMS(Int)= 0.00035355 Iteration 2 RMS(Cart)= 0.00034736 RMS(Int)= 0.00016663 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00454 0.00000 0.00383 0.00356 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 2.62415 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 0.00509 0.00513 2.86223 R7 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R8 4.22773 0.00084 0.00000 0.12835 0.12849 4.35622 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 -0.00845 -0.00846 2.07045 R12 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 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 4.22786 0.00084 0.00000 0.12830 0.12843 4.35629 R17 4.34965 0.00153 0.00000 0.07382 0.07382 4.42347 R18 4.34959 0.00153 0.00000 0.07385 0.07385 4.42343 R19 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R20 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R21 2.70706 -0.00402 0.00000 -0.01495 -0.01507 2.69199 R22 2.70705 -0.00402 0.00000 -0.01495 -0.01507 2.69199 R23 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62246 R24 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R25 2.64271 -0.00220 0.00000 -0.01146 -0.01145 2.63126 R26 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R27 2.64270 -0.00220 0.00000 -0.01145 -0.01145 2.63125 A1 2.06415 -0.00015 0.00000 0.00346 0.00333 2.06748 A2 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A3 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A4 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A5 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A6 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A7 2.09878 -0.00030 0.00000 0.00094 0.00117 2.09995 A8 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A9 1.70009 0.00292 0.00000 0.02260 0.02247 1.72257 A10 2.01368 0.00020 0.00000 0.00482 0.00492 2.01861 A11 1.66309 -0.00130 0.00000 -0.02534 -0.02531 1.63778 A12 1.71642 0.00018 0.00000 0.01635 0.01658 1.73299 A13 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A14 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A15 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A16 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A17 1.93721 0.00030 0.00000 0.01025 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 1.94733 A22 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A23 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A24 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A25 2.09879 -0.00030 0.00000 0.00094 0.00117 2.09996 A26 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A27 1.70007 0.00292 0.00000 0.02261 0.02248 1.72255 A28 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A29 1.66305 -0.00130 0.00000 -0.02533 -0.02529 1.63776 A30 1.71644 0.00018 0.00000 0.01634 0.01657 1.73301 A31 2.15144 0.00000 0.00000 0.00511 0.00493 2.15638 A32 2.15146 0.00000 0.00000 0.00510 0.00493 2.15639 A33 1.96628 -0.00221 0.00000 -0.04332 -0.04329 1.92299 A34 1.90587 0.00048 0.00000 0.01019 0.01011 1.91597 A35 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A36 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A37 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A38 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A39 1.87227 -0.00033 0.00000 -0.00653 -0.00651 1.86576 A40 1.53724 0.00144 0.00000 0.00832 0.00783 1.54506 A41 1.81103 0.00234 0.00000 0.03136 0.03129 1.84232 A42 2.26376 -0.00235 0.00000 -0.03652 -0.03634 2.22742 A43 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A44 1.97475 0.00161 0.00000 0.02148 0.02099 1.99573 A45 1.87225 -0.00033 0.00000 -0.00652 -0.00651 1.86575 A46 1.53719 0.00144 0.00000 0.00835 0.00786 1.54504 A47 1.81104 0.00234 0.00000 0.03136 0.03129 1.84233 A48 2.26378 -0.00235 0.00000 -0.03653 -0.03635 2.22743 A49 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A50 1.97476 0.00161 0.00000 0.02147 0.02098 1.99574 A51 1.06655 -0.00019 0.00000 -0.00782 -0.00790 1.05865 A52 1.81110 -0.00015 0.00000 -0.00277 -0.00276 1.80834 A53 1.81111 -0.00015 0.00000 -0.00277 -0.00276 1.80835 A54 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A55 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.93781 0.00118 0.00000 0.03713 0.03729 -2.90053 D3 2.93781 -0.00118 0.00000 -0.03712 -0.03728 2.90053 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60673 -0.00163 0.00000 0.00762 0.00750 -0.59923 D6 2.96558 0.00042 0.00000 0.02218 0.02189 2.98747 D7 1.14848 -0.00144 0.00000 -0.00815 -0.00826 1.14022 D8 2.74002 -0.00045 0.00000 0.04461 0.04460 2.78462 D9 0.02914 0.00160 0.00000 0.05917 0.05899 0.08813 D10 -1.78796 -0.00026 0.00000 0.02885 0.02884 -1.75912 D11 0.60675 0.00163 0.00000 -0.00763 -0.00751 0.59924 D12 -2.96559 -0.00042 0.00000 -0.02217 -0.02189 -2.98748 D13 -1.14851 0.00144 0.00000 0.00816 0.00827 -1.14023 D14 -2.74001 0.00045 0.00000 -0.04462 -0.04460 -2.78461 D15 -0.02916 -0.00160 0.00000 -0.05916 -0.05898 -0.08815 D16 1.78792 0.00026 0.00000 -0.02884 -0.02882 1.75910 D17 -0.57581 -0.00147 0.00000 0.00838 0.00826 -0.56755 D18 1.53129 -0.00147 0.00000 0.00517 0.00513 1.53642 D19 -2.74970 -0.00157 0.00000 0.00069 0.00070 -2.74900 D20 2.97776 0.00069 0.00000 0.02615 0.02613 3.00389 D21 -1.19833 0.00070 0.00000 0.02294 0.02300 -1.17532 D22 0.80386 0.00059 0.00000 0.01846 0.01858 0.82244 D23 1.20030 0.00110 0.00000 0.01961 0.01939 1.21970 D24 -2.97578 0.00111 0.00000 0.01641 0.01626 -2.95952 D25 -0.97359 0.00100 0.00000 0.01192 0.01184 -0.96175 D26 0.99973 -0.00104 0.00000 -0.01176 -0.01162 0.98811 D27 -1.29047 0.00100 0.00000 0.02568 0.02572 -1.26474 D28 3.01403 -0.00118 0.00000 -0.00076 -0.00084 3.01319 D29 -1.12054 -0.00101 0.00000 -0.01167 -0.01144 -1.13198 D30 2.87245 0.00103 0.00000 0.02576 0.02590 2.89836 D31 0.89376 -0.00115 0.00000 -0.00067 -0.00066 0.89310 D32 3.12670 -0.00097 0.00000 -0.01418 -0.01385 3.11285 D33 0.83650 0.00107 0.00000 0.02325 0.02349 0.85999 D34 -1.14219 -0.00111 0.00000 -0.00318 -0.00307 -1.14526 D35 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D36 2.08952 -0.00004 0.00000 -0.00209 -0.00214 2.08739 D37 -2.16549 0.00007 0.00000 0.00199 0.00191 -2.16358 D38 -2.08947 0.00004 0.00000 0.00208 0.00212 -2.08734 D39 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D40 2.02820 0.00011 0.00000 0.00408 0.00404 2.03224 D41 2.16554 -0.00007 0.00000 -0.00201 -0.00192 2.16362 D42 -2.02815 -0.00011 0.00000 -0.00409 -0.00405 -2.03219 D43 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D44 1.74717 0.00017 0.00000 0.02734 0.02737 1.77454 D45 -0.44408 0.00046 0.00000 0.02551 0.02573 -0.41835 D46 -2.51204 0.00020 0.00000 0.02311 0.02322 -2.48882 D47 0.57576 0.00147 0.00000 -0.00836 -0.00824 0.56752 D48 -2.97776 -0.00069 0.00000 -0.02615 -0.02614 -3.00390 D49 -1.20030 -0.00110 0.00000 -0.01962 -0.01940 -1.21970 D50 -1.53134 0.00147 0.00000 -0.00516 -0.00511 -1.53645 D51 1.19832 -0.00070 0.00000 -0.02295 -0.02301 1.17531 D52 2.97578 -0.00111 0.00000 -0.01641 -0.01627 2.95951 D53 2.74966 0.00157 0.00000 -0.00067 -0.00069 2.74896 D54 -0.80387 -0.00059 0.00000 -0.01846 -0.01858 -0.82246 D55 0.97359 -0.00100 0.00000 -0.01193 -0.01184 0.96174 D56 0.44402 -0.00046 0.00000 -0.02549 -0.02572 0.41831 D57 -1.74722 -0.00017 0.00000 -0.02732 -0.02736 -1.77458 D58 2.51198 -0.00020 0.00000 -0.02309 -0.02320 2.48878 D59 -0.99970 0.00104 0.00000 0.01175 0.01161 -0.98809 D60 1.29049 -0.00100 0.00000 -0.02568 -0.02573 1.26476 D61 -3.01401 0.00118 0.00000 0.00075 0.00083 -3.01317 D62 1.12056 0.00101 0.00000 0.01167 0.01143 1.13199 D63 -2.87243 -0.00103 0.00000 -0.02576 -0.02591 -2.89834 D64 -0.89374 0.00115 0.00000 0.00067 0.00066 -0.89308 D65 -3.12667 0.00097 0.00000 0.01417 0.01384 -3.11283 D66 -0.83648 -0.00107 0.00000 -0.02326 -0.02350 -0.85998 D67 1.14221 0.00111 0.00000 0.00318 0.00307 1.14528 D68 -0.48448 0.00060 0.00000 0.03149 0.03148 -0.45300 D69 1.23150 0.00048 0.00000 0.02843 0.02843 1.25993 D70 0.48451 -0.00060 0.00000 -0.03150 -0.03149 0.45302 D71 -1.23144 -0.00048 0.00000 -0.02844 -0.02844 -1.25989 D72 2.59075 0.00012 0.00000 0.00449 0.00452 2.59527 D73 -2.59077 -0.00012 0.00000 -0.00448 -0.00451 -2.59528 D74 0.47024 0.00106 0.00000 0.01264 0.01268 0.48291 D75 1.57190 0.00082 0.00000 0.00367 0.00364 1.57555 D76 -1.57192 -0.00082 0.00000 -0.00366 -0.00364 -1.57556 D77 -0.47025 -0.00106 0.00000 -0.01263 -0.01267 -0.48292 D78 2.14130 0.00278 0.00000 0.06251 0.06257 2.20388 D79 -1.98515 0.00028 0.00000 0.02239 0.02241 -1.96273 D80 0.07772 0.00102 0.00000 0.04306 0.04323 0.12095 D81 -2.14131 -0.00278 0.00000 -0.06251 -0.06257 -2.20388 D82 1.98514 -0.00028 0.00000 -0.02239 -0.02241 1.96273 D83 -0.07773 -0.00102 0.00000 -0.04305 -0.04322 -0.12095 D84 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D85 -1.78489 -0.00053 0.00000 0.01258 0.01254 -1.77234 D86 1.95132 0.00209 0.00000 0.03282 0.03264 1.98396 D87 1.78494 0.00053 0.00000 -0.01262 -0.01258 1.77236 D88 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D89 -2.54691 0.00262 0.00000 0.02020 0.02005 -2.52686 D90 -1.95134 -0.00209 0.00000 -0.03281 -0.03263 -1.98397 D91 2.54696 -0.00262 0.00000 -0.02023 -0.02009 2.52687 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D93 -1.94275 0.00021 0.00000 0.01921 0.01913 -1.92362 D94 0.04874 0.00057 0.00000 0.02684 0.02685 0.07559 D95 2.70244 -0.00289 0.00000 -0.00997 -0.01048 2.69196 D96 1.94276 -0.00021 0.00000 -0.01921 -0.01914 1.92362 D97 -0.04872 -0.00057 0.00000 -0.02685 -0.02686 -0.07559 D98 -2.70249 0.00289 0.00000 0.01000 0.01051 -2.69198 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117807 0.001800 NO RMS Displacement 0.027482 0.001200 NO Predicted change in Energy=-1.624489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111606 -0.703456 -0.658549 2 6 0 2.111568 0.703599 -0.658482 3 6 0 1.169973 1.364008 0.115092 4 6 0 0.721182 0.779059 1.438165 5 6 0 0.721213 -0.779195 1.438088 6 6 0 1.170051 -1.363993 0.114965 7 1 0 2.677126 -1.244144 -1.414955 8 1 0 2.677057 1.244389 -1.414838 9 1 0 1.061454 2.443021 0.015523 10 1 0 1.410753 1.141651 2.213082 11 1 0 1.410782 -1.141837 2.212984 12 1 0 1.061591 -2.443002 0.015289 13 1 0 -0.261891 -1.182091 1.705673 14 1 0 -0.261933 1.181887 1.705812 15 6 0 -2.415284 -0.000051 0.342030 16 6 0 -0.731435 0.693910 -1.002771 17 6 0 -0.731419 -0.693837 -1.002839 18 1 0 -3.488937 -0.000056 0.109431 19 1 0 -0.455109 1.351384 -1.809757 20 1 0 -0.455061 -1.351232 -1.809879 21 1 0 -2.263350 -0.000100 1.429246 22 8 0 -1.797814 -1.148532 -0.231587 23 8 0 -1.797847 1.148502 -0.231478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 C 2.399917 1.386059 0.000000 4 C 2.920161 2.516902 1.514629 0.000000 5 C 2.516906 2.920166 2.558324 1.558254 0.000000 6 C 1.386058 2.399919 2.728001 2.558323 1.514628 7 H 1.088259 2.164673 3.378611 4.007413 3.490219 8 H 2.164673 1.088259 2.150883 3.490216 4.007419 9 H 3.384894 2.140704 1.089018 2.215506 3.538663 10 H 3.484519 2.988128 2.123436 1.098853 2.183056 11 H 2.988149 3.484545 3.276949 2.183056 1.098853 12 H 2.140703 3.384896 3.809860 3.538663 2.215506 13 H 3.384099 3.844264 3.326079 2.210001 1.095637 14 H 3.844269 3.384103 2.148002 1.095637 2.209999 15 C 4.689208 4.689194 3.842685 3.412615 3.412627 16 C 3.186535 2.863791 2.305212 2.841745 3.199691 17 C 2.863812 3.186532 3.016585 3.199683 2.841751 18 H 5.696547 5.696532 4.854497 4.483041 4.483052 19 H 3.483630 2.886675 2.519146 3.501459 4.058522 20 H 2.886686 3.483623 3.703887 4.058507 3.501448 21 H 4.898351 4.898338 3.921160 3.084574 3.084588 22 O 3.957771 4.346941 3.903946 3.584552 3.044621 23 O 4.346948 3.957751 2.995748 3.044618 3.584568 6 7 8 9 10 6 C 0.000000 7 H 2.150882 0.000000 8 H 3.378613 2.488533 0.000000 9 H 3.809861 4.272218 2.468365 0.000000 10 H 3.276932 4.523093 3.843942 2.577758 0.000000 11 H 2.123438 3.843961 4.523121 4.219250 2.283488 12 H 1.089018 2.468362 4.272218 4.886023 4.219235 13 H 2.147999 4.287189 4.925730 4.212991 2.907745 14 H 3.326091 4.925737 4.287193 2.489757 1.748377 15 C 3.842724 5.528780 5.528757 4.261798 4.409408 16 C 3.016612 3.942618 3.477160 2.703843 3.889878 17 C 2.305251 3.477191 3.942610 3.753843 4.277857 18 H 4.854537 6.472391 6.472366 5.165608 5.453055 19 H 3.703914 4.086996 3.158777 2.612142 4.439444 20 H 2.519162 3.158802 4.086988 4.475295 5.087233 21 H 3.921197 5.834846 5.834826 4.361397 3.926452 22 O 2.995788 4.629750 5.210626 4.597361 4.638560 23 O 3.903981 5.210638 4.629719 3.148395 4.033736 11 12 13 14 15 11 H 0.000000 12 H 2.577757 0.000000 13 H 1.748376 2.489759 0.000000 14 H 2.907730 4.213004 2.363979 0.000000 15 C 4.409414 4.261858 2.809599 2.809591 0.000000 16 C 4.277866 3.753879 3.327991 2.791948 2.263939 17 C 3.889890 2.703895 2.791933 3.327995 2.263938 18 H 5.453058 5.165671 3.789330 3.789324 1.098559 19 H 5.087253 4.475326 4.337520 3.524950 3.209182 20 H 4.439442 2.612170 3.524916 4.337519 3.209186 21 H 3.926455 4.361454 2.340802 2.340780 1.097782 22 O 4.033740 3.148459 2.472480 3.397542 1.424540 23 O 4.638571 4.597409 3.397554 2.472496 1.424539 16 17 18 19 20 16 C 0.000000 17 C 1.387747 0.000000 18 H 3.053261 3.053258 0.000000 19 H 1.076966 2.215941 3.835855 0.000000 20 H 2.215945 1.076965 3.835861 2.702616 0.000000 21 H 2.956877 2.956878 1.801104 3.948087 3.948088 22 O 2.264173 1.392399 2.072484 3.247008 2.082085 23 O 1.392401 2.264173 2.072484 2.082084 3.247012 21 22 23 21 H 0.000000 22 O 2.072194 0.000000 23 O 2.072193 2.297033 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 2.103604 -0.703491 -0.716476 2 6 0 2.103581 0.703564 -0.716442 3 6 0 1.183521 1.364000 0.082603 4 6 0 0.771112 0.779087 1.417480 5 6 0 0.771127 -0.779168 1.417439 6 6 0 1.183571 -1.364001 0.082538 7 1 0 2.648200 -1.244202 -1.488068 8 1 0 2.648157 1.244331 -1.488008 9 1 0 1.072328 2.443012 -0.013983 10 1 0 1.481642 1.141690 2.173220 11 1 0 1.481647 -1.141798 2.173176 12 1 0 1.072412 -2.443011 -0.014106 13 1 0 -0.204287 -1.182048 1.711846 14 1 0 -0.204303 1.181931 1.711930 15 6 0 -2.394192 -0.000018 0.407635 16 6 0 -0.747782 0.693895 -0.982774 17 6 0 -0.747780 -0.693852 -0.982810 18 1 0 -3.473810 -0.000017 0.204515 19 1 0 -0.493645 1.351348 -1.797038 20 1 0 -0.493626 -1.351268 -1.797097 21 1 0 -2.212552 -0.000043 1.490285 22 8 0 -1.792666 -1.148518 -0.182643 23 8 0 -1.792675 1.148515 -0.182587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097649 1.0247896 0.9593751 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 652.1162195182 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\TS exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000009 -0.005303 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=164757679. 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) = -500.488546799 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 0.001319769 0.000251220 -0.000001525 2 6 0.001320151 -0.000251331 -0.000001765 3 6 -0.000989374 0.000058563 -0.000512220 4 6 0.000470148 -0.000036029 0.000447788 5 6 0.000470207 0.000035903 0.000447592 6 6 -0.000989139 -0.000058038 -0.000512191 7 1 0.000001760 0.000008950 -0.000053486 8 1 0.000001817 -0.000008951 -0.000053451 9 1 0.000296358 0.000081817 0.000328572 10 1 -0.000004874 -0.000012700 0.000041792 11 1 -0.000004794 0.000012687 0.000041766 12 1 0.000296093 -0.000081776 0.000328398 13 1 0.000232399 -0.000223141 -0.000409198 14 1 0.000232504 0.000223327 -0.000409326 15 6 -0.000131928 0.000000018 -0.000640935 16 6 0.000532993 0.001379289 0.001107470 17 6 0.000532965 -0.001379731 0.001107111 18 1 -0.000049517 -0.000000020 0.000215351 19 1 -0.000290262 -0.000356679 -0.000552153 20 1 -0.000290467 0.000356772 -0.000552096 21 1 -0.000254348 -0.000000134 0.000344879 22 8 -0.001351114 0.000041602 -0.000356146 23 8 -0.001351345 -0.000041617 -0.000356228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379731 RMS 0.000542820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012172 RMS 0.000248864 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 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 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 0.38802 0.38924 Eigenvalues --- 0.40706 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.55808 0.55807 0.17998 -0.17998 -0.14544 D95 R23 D85 D87 D11 1 0.14543 -0.13255 0.11202 -0.11202 -0.10535 RFO step: Lambda0=3.108622722D-06 Lambda=-2.23681670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856649 RMS(Int)= 0.00007654 Iteration 2 RMS(Cart)= 0.00006851 RMS(Int)= 0.00004346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004346 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 0.00047 0.00046 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86223 0.00009 0.00000 0.00074 0.00070 2.86294 R7 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35622 0.00064 0.00000 0.02346 0.02349 4.37971 R9 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R10 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R11 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R12 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 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 4.35629 0.00064 0.00000 0.02336 0.02338 4.37968 R17 4.42347 0.00052 0.00000 -0.00012 -0.00014 4.42334 R18 4.42343 0.00052 0.00000 -0.00009 -0.00011 4.42333 R19 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R20 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R21 2.69199 -0.00013 0.00000 0.00079 0.00076 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 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 A1 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A4 2.06748 -0.00010 0.00000 0.00027 0.00026 2.06774 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A7 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A8 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A9 1.72257 0.00058 0.00000 0.00438 0.00439 1.72696 A10 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01679 A11 1.63778 -0.00025 0.00000 -0.00362 -0.00364 1.63414 A12 1.73299 0.00002 0.00000 0.00629 0.00629 1.73928 A13 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A14 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A15 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90987 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 0.00027 0.00029 1.84395 A19 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A20 1.90710 0.00000 0.00000 0.00004 0.00003 1.90712 A21 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A22 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87986 A23 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A24 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A25 2.09996 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A26 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A27 1.72255 0.00058 0.00000 0.00440 0.00441 1.72697 A28 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A29 1.63776 -0.00025 0.00000 -0.00360 -0.00361 1.63415 A30 1.73301 0.00002 0.00000 0.00629 0.00628 1.73929 A31 2.15638 0.00021 0.00000 -0.00158 -0.00161 2.15477 A32 2.15639 0.00021 0.00000 -0.00159 -0.00162 2.15477 A33 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A34 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A35 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A36 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A37 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A38 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A39 1.86576 -0.00010 0.00000 -0.00145 -0.00146 1.86430 A40 1.54506 0.00016 0.00000 -0.00003 -0.00007 1.54499 A41 1.84232 0.00054 0.00000 0.01947 0.01951 1.86183 A42 2.22742 -0.00024 0.00000 -0.00794 -0.00794 2.21949 A43 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A44 1.99573 0.00010 0.00000 -0.00078 -0.00085 1.99489 A45 1.86575 -0.00010 0.00000 -0.00144 -0.00144 1.86431 A46 1.54504 0.00016 0.00000 0.00000 -0.00004 1.54500 A47 1.84233 0.00054 0.00000 0.01947 0.01951 1.86184 A48 2.22743 -0.00024 0.00000 -0.00795 -0.00795 2.21948 A49 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A50 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A51 1.05865 -0.00018 0.00000 0.00263 0.00262 1.06128 A52 1.80834 0.00013 0.00000 0.01431 0.01427 1.82261 A53 1.80835 0.00013 0.00000 0.01430 0.01426 1.82261 A54 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A55 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -2.90053 0.00009 0.00000 0.00130 0.00130 -2.89922 D3 2.90053 -0.00009 0.00000 -0.00129 -0.00130 2.89923 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.59923 -0.00025 0.00000 0.00042 0.00043 -0.59880 D6 2.98747 0.00015 0.00000 0.00874 0.00873 2.99621 D7 1.14022 -0.00022 0.00000 -0.00128 -0.00129 1.13893 D8 2.78462 -0.00015 0.00000 0.00184 0.00184 2.78646 D9 0.08813 0.00025 0.00000 0.01015 0.01015 0.09829 D10 -1.75912 -0.00012 0.00000 0.00014 0.00013 -1.75899 D11 0.59924 0.00025 0.00000 -0.00045 -0.00045 0.59879 D12 -2.98748 -0.00015 0.00000 -0.00873 -0.00872 -2.99620 D13 -1.14023 0.00022 0.00000 0.00129 0.00130 -1.13893 D14 -2.78461 0.00015 0.00000 -0.00185 -0.00186 -2.78647 D15 -0.08815 -0.00025 0.00000 -0.01013 -0.01013 -0.09827 D16 1.75910 0.00012 0.00000 -0.00011 -0.00011 1.75899 D17 -0.56755 -0.00029 0.00000 0.00039 0.00039 -0.56716 D18 1.53642 -0.00027 0.00000 0.00181 0.00181 1.53823 D19 -2.74900 -0.00025 0.00000 0.00047 0.00048 -2.74852 D20 3.00389 0.00011 0.00000 0.00811 0.00811 3.01200 D21 -1.17532 0.00012 0.00000 0.00953 0.00953 -1.16579 D22 0.82244 0.00014 0.00000 0.00819 0.00820 0.83064 D23 1.21970 0.00022 0.00000 0.00319 0.00320 1.22290 D24 -2.95952 0.00023 0.00000 0.00461 0.00462 -2.95490 D25 -0.96175 0.00025 0.00000 0.00327 0.00329 -0.95846 D26 0.98811 -0.00011 0.00000 -0.00178 -0.00179 0.98632 D27 -1.26474 0.00010 0.00000 0.00700 0.00701 -1.25774 D28 3.01319 -0.00010 0.00000 0.00587 0.00585 3.01904 D29 -1.13198 -0.00004 0.00000 -0.00112 -0.00111 -1.13308 D30 2.89836 0.00017 0.00000 0.00767 0.00769 2.90604 D31 0.89310 -0.00003 0.00000 0.00654 0.00653 0.89963 D32 3.11285 0.00001 0.00000 0.00055 0.00056 3.11341 D33 0.85999 0.00022 0.00000 0.00933 0.00936 0.86935 D34 -1.14526 0.00002 0.00000 0.00820 0.00820 -1.13706 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D36 2.08739 0.00000 0.00000 0.00231 0.00233 2.08972 D37 -2.16358 0.00000 0.00000 0.00416 0.00419 -2.15940 D38 -2.08734 0.00000 0.00000 -0.00237 -0.00238 -2.08973 D39 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D40 2.03224 0.00000 0.00000 0.00181 0.00183 2.03407 D41 2.16362 0.00000 0.00000 -0.00421 -0.00424 2.15939 D42 -2.03219 0.00000 0.00000 -0.00187 -0.00188 -2.03408 D43 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D44 1.77454 0.00015 0.00000 0.00490 0.00487 1.77941 D45 -0.41835 0.00011 0.00000 0.00609 0.00607 -0.41229 D46 -2.48882 0.00013 0.00000 0.00453 0.00451 -2.48432 D47 0.56752 0.00029 0.00000 -0.00034 -0.00035 0.56718 D48 -3.00390 -0.00011 0.00000 -0.00810 -0.00810 -3.01200 D49 -1.21970 -0.00022 0.00000 -0.00318 -0.00319 -1.22289 D50 -1.53645 0.00027 0.00000 -0.00176 -0.00177 -1.53822 D51 1.17531 -0.00012 0.00000 -0.00952 -0.00952 1.16579 D52 2.95951 -0.00023 0.00000 -0.00460 -0.00461 2.95490 D53 2.74896 0.00025 0.00000 -0.00043 -0.00043 2.74853 D54 -0.82246 -0.00014 0.00000 -0.00818 -0.00819 -0.83065 D55 0.96174 -0.00025 0.00000 -0.00326 -0.00328 0.95846 D56 0.41831 -0.00011 0.00000 -0.00604 -0.00602 0.41229 D57 -1.77458 -0.00015 0.00000 -0.00486 -0.00482 -1.77940 D58 2.48878 -0.00013 0.00000 -0.00448 -0.00446 2.48433 D59 -0.98809 0.00011 0.00000 0.00177 0.00177 -0.98632 D60 1.26476 -0.00010 0.00000 -0.00702 -0.00702 1.25774 D61 -3.01317 0.00010 0.00000 -0.00588 -0.00587 -3.01904 D62 1.13199 0.00004 0.00000 0.00110 0.00109 1.13308 D63 -2.89834 -0.00017 0.00000 -0.00769 -0.00770 -2.90604 D64 -0.89308 0.00003 0.00000 -0.00655 -0.00655 -0.89963 D65 -3.11283 -0.00001 0.00000 -0.00056 -0.00058 -3.11341 D66 -0.85998 -0.00022 0.00000 -0.00935 -0.00937 -0.86935 D67 1.14528 -0.00002 0.00000 -0.00822 -0.00822 1.13706 D68 -0.45300 0.00014 0.00000 0.00674 0.00672 -0.44628 D69 1.25993 0.00019 0.00000 0.01611 0.01612 1.27605 D70 0.45302 -0.00014 0.00000 -0.00676 -0.00674 0.44628 D71 -1.25989 -0.00019 0.00000 -0.01616 -0.01617 -1.27605 D72 2.59527 0.00007 0.00000 -0.00347 -0.00353 2.59174 D73 -2.59528 -0.00007 0.00000 0.00348 0.00355 -2.59174 D74 0.48291 0.00017 0.00000 -0.00293 -0.00307 0.47985 D75 1.57555 0.00002 0.00000 0.00402 0.00402 1.57956 D76 -1.57556 -0.00002 0.00000 -0.00401 -0.00401 -1.57956 D77 -0.48292 -0.00017 0.00000 0.00294 0.00307 -0.47985 D78 2.20388 0.00038 0.00000 0.03707 0.03701 2.24089 D79 -1.96273 0.00043 0.00000 0.03483 0.03479 -1.92794 D80 0.12095 0.00025 0.00000 0.03843 0.03845 0.15940 D81 -2.20388 -0.00038 0.00000 -0.03706 -0.03701 -2.24089 D82 1.96273 -0.00043 0.00000 -0.03482 -0.03478 1.92795 D83 -0.12095 -0.00025 0.00000 -0.03842 -0.03844 -0.15939 D84 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D85 -1.77234 -0.00001 0.00000 0.00494 0.00495 -1.76739 D86 1.98396 0.00049 0.00000 0.02153 0.02154 2.00551 D87 1.77236 0.00001 0.00000 -0.00498 -0.00500 1.76736 D88 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D89 -2.52686 0.00050 0.00000 0.01654 0.01654 -2.51031 D90 -1.98397 -0.00049 0.00000 -0.02151 -0.02153 -2.00550 D91 2.52687 -0.00050 0.00000 -0.01658 -0.01658 2.51030 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D93 -1.92362 0.00006 0.00000 0.01617 0.01612 -1.90750 D94 0.07559 0.00013 0.00000 0.02400 0.02400 0.09960 D95 2.69196 -0.00041 0.00000 0.00709 0.00705 2.69901 D96 1.92362 -0.00006 0.00000 -0.01618 -0.01612 1.90750 D97 -0.07559 -0.00013 0.00000 -0.02402 -0.02402 -0.09961 D98 -2.69198 0.00041 0.00000 -0.00705 -0.00702 -2.69899 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043334 0.001800 NO RMS Displacement 0.008553 0.001200 NO Predicted change in Energy=-1.121473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119063 -0.703957 -0.656141 2 6 0 2.119036 0.704096 -0.656071 3 6 0 1.176626 1.364946 0.116569 4 6 0 0.726384 0.779152 1.439202 5 6 0 0.726413 -0.779273 1.439123 6 6 0 1.176671 -1.364918 0.116428 7 1 0 2.684606 -1.244068 -1.413020 8 1 0 2.684558 1.244304 -1.412896 9 1 0 1.074633 2.445112 0.022150 10 1 0 1.413319 1.141789 2.216528 11 1 0 1.413367 -1.141964 2.216408 12 1 0 1.074724 -2.445079 0.021906 13 1 0 -0.256985 -1.184697 1.701228 14 1 0 -0.257031 1.184512 1.701343 15 6 0 -2.426972 -0.000063 0.339025 16 6 0 -0.739936 0.694448 -1.000875 17 6 0 -0.739906 -0.694384 -1.000939 18 1 0 -3.504557 -0.000071 0.127783 19 1 0 -0.460739 1.345319 -1.812620 20 1 0 -0.460699 -1.345160 -1.812758 21 1 0 -2.256782 -0.000112 1.424489 22 8 0 -1.820738 -1.148067 -0.248364 23 8 0 -1.820778 1.148020 -0.248252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401172 1.386302 0.000000 4 C 2.920553 2.516998 1.515002 0.000000 5 C 2.516998 2.920551 2.559203 1.558425 0.000000 6 C 1.386303 2.401171 2.729864 2.559204 1.515003 7 H 1.088313 2.165221 3.379438 4.007895 3.490741 8 H 2.165221 1.088313 2.151203 3.490741 4.007893 9 H 3.386376 2.140537 1.089071 2.214664 3.539171 10 H 3.486701 2.990224 2.125006 1.098919 2.183273 11 H 2.990217 3.486695 3.278715 2.183273 1.098918 12 H 2.140538 3.386376 3.812563 3.539171 2.214664 13 H 3.381406 3.843159 3.326720 2.211871 1.095509 14 H 3.843159 3.381404 2.144630 1.095509 2.211872 15 C 4.706619 4.706617 3.859878 3.429463 3.429464 16 C 3.201289 2.879705 2.317640 2.848024 3.205561 17 C 2.879701 3.201285 3.027005 3.205558 2.848017 18 H 5.721459 5.721457 4.876153 4.497540 4.497541 19 H 3.491754 2.898967 2.530438 3.507727 4.061656 20 H 2.898978 3.491762 3.707804 4.061663 3.507733 21 H 4.896166 4.896164 3.919481 3.083301 3.083304 22 O 3.985668 4.372476 3.928435 3.612461 3.077596 23 O 4.372475 3.985664 3.027306 3.077596 3.612461 6 7 8 9 10 6 C 0.000000 7 H 2.151205 0.000000 8 H 3.379437 2.488372 0.000000 9 H 3.812562 4.273380 2.468431 0.000000 10 H 3.278720 4.525716 3.846983 2.574617 0.000000 11 H 2.125006 3.846976 4.525710 4.218604 2.283753 12 H 1.089071 2.468433 4.273380 4.890191 4.218606 13 H 2.144631 4.284276 4.924479 4.215214 2.909981 14 H 3.326718 4.924478 4.284274 2.486389 1.748517 15 C 3.859873 5.544857 5.544855 4.282584 4.424554 16 C 3.027001 3.956665 3.492744 2.721040 3.897217 17 C 2.317626 3.492742 3.956661 3.767717 4.284858 18 H 4.876149 6.498257 6.498254 5.192211 5.463717 19 H 3.707791 4.093629 3.172203 2.633114 4.448320 20 H 2.530440 3.172216 4.093636 4.482219 5.092348 21 H 3.919479 5.832341 5.832338 4.363943 3.924399 22 O 3.027302 4.654435 5.232329 4.622476 4.666718 23 O 3.928428 5.232328 4.654430 3.184175 4.066271 11 12 13 14 15 11 H 0.000000 12 H 2.574612 0.000000 13 H 1.748517 2.486390 0.000000 14 H 2.909985 4.215212 2.369210 0.000000 15 C 4.424558 4.282586 2.822729 2.822724 0.000000 16 C 4.284860 3.767718 3.326528 2.788429 2.263574 17 C 3.897209 2.721034 2.788428 3.326522 2.263577 18 H 5.463721 5.192214 3.798130 3.798124 1.098094 19 H 5.092339 4.482214 4.334700 3.523533 3.210249 20 H 4.448324 2.633123 3.523541 4.334700 3.210247 21 H 3.924405 4.363947 2.340730 2.340724 1.098725 22 O 4.066272 3.184177 2.499515 3.418693 1.424941 23 O 4.666719 4.622476 3.418697 2.499511 1.424942 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 H 3.065837 3.065841 0.000000 19 H 1.077271 2.212949 3.852281 0.000000 20 H 2.212946 1.077272 3.852276 2.690479 0.000000 21 H 2.943743 2.943744 1.799552 3.938887 3.938887 22 O 2.264789 1.392981 2.072348 3.242448 2.082278 23 O 1.392979 2.264791 2.072348 2.082278 3.242444 21 22 23 21 H 0.000000 22 O 2.075180 0.000000 23 O 2.075179 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 2.110576 -0.704028 -0.723638 2 6 0 2.110575 0.704024 -0.723641 3 6 0 1.194043 1.364932 0.079479 4 6 0 0.787443 0.779215 1.416207 5 6 0 0.787444 -0.779210 1.416209 6 6 0 1.194036 -1.364932 0.079480 7 1 0 2.650964 -1.244190 -1.498642 8 1 0 2.650962 1.244183 -1.498648 9 1 0 1.089024 2.445095 -0.011599 10 1 0 1.499527 1.141880 2.170550 11 1 0 1.499532 -1.141873 2.170548 12 1 0 1.089024 -2.445096 -0.011588 13 1 0 -0.186829 -1.184602 1.710471 14 1 0 -0.186831 1.184608 1.710462 15 6 0 -2.400336 0.000002 0.420160 16 6 0 -0.758173 0.694413 -0.974424 17 6 0 -0.758169 -0.694420 -0.974417 18 1 0 -3.484273 0.000004 0.244400 19 1 0 -0.505758 1.345235 -1.794930 20 1 0 -0.505768 -1.345243 -1.794927 21 1 0 -2.194612 0.000007 1.499453 22 8 0 -1.813726 -1.148043 -0.186749 23 8 0 -1.813724 1.148044 -0.186756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093584 1.0139445 0.9497340 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 650.6372728676 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\TS exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000015 -0.002110 0.000003 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=164757679. 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) = -500.488665598 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 -0.000040685 -0.000064075 0.000006870 2 6 -0.000039713 0.000063863 0.000006758 3 6 0.000351825 -0.000045670 -0.000026199 4 6 -0.000000472 -0.000014189 0.000015634 5 6 -0.000000427 0.000014106 0.000015302 6 6 0.000352711 0.000046124 -0.000025871 7 1 0.000015829 -0.000007287 0.000024627 8 1 0.000015873 0.000007254 0.000024671 9 1 -0.000034419 -0.000006044 0.000011486 10 1 0.000023619 -0.000003187 -0.000048308 11 1 0.000023651 0.000003207 -0.000048271 12 1 -0.000034748 0.000006114 0.000011227 13 1 -0.000009851 0.000089234 0.000076779 14 1 -0.000009672 -0.000089280 0.000076679 15 6 -0.000090400 -0.000000021 -0.000598449 16 6 -0.000281497 -0.000243562 0.000053075 17 6 -0.000283022 0.000243488 0.000052417 18 1 0.000070228 -0.000000059 -0.000028760 19 1 0.000051056 0.000006485 0.000045848 20 1 0.000051465 -0.000006497 0.000046201 21 1 0.000194792 0.000000004 -0.000111094 22 8 -0.000162826 0.000156814 0.000209761 23 8 -0.000163318 -0.000156824 0.000209619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598449 RMS 0.000132433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321294 RMS 0.000061730 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 --- 0.00704 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 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.56337 0.56332 -0.17300 0.17300 0.14701 D98 R23 D87 D85 D11 1 -0.14700 -0.13292 -0.11389 0.11389 -0.10521 RFO step: Lambda0=2.372333196D-06 Lambda=-7.92393186D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185844 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 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 0.00042 0.00042 2.62015 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37971 0.00024 0.00000 -0.00245 -0.00245 4.37726 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R11 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R12 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86321 R13 2.07665 -0.00002 0.00000 -0.00007 -0.00007 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 4.37968 0.00024 0.00000 -0.00231 -0.00231 4.37737 R17 4.42334 0.00003 0.00000 0.01168 0.01168 4.43502 R18 4.42333 0.00003 0.00000 0.01169 0.01169 4.43502 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R21 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R22 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R25 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R26 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R27 2.63235 -0.00001 0.00000 -0.00018 -0.00018 2.63218 A1 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06752 A2 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A3 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A4 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A5 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A6 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A7 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A8 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A9 1.72696 0.00007 0.00000 0.00047 0.00047 1.72743 A10 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A11 1.63414 -0.00006 0.00000 0.00085 0.00085 1.63500 A12 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A13 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A14 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A15 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A16 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A17 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A18 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A19 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A20 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A21 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A22 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A23 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A24 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A25 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A26 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A27 1.72697 0.00007 0.00000 0.00044 0.00044 1.72741 A28 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A29 1.63415 -0.00006 0.00000 0.00083 0.00083 1.63497 A30 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A31 2.15477 0.00002 0.00000 0.00107 0.00106 2.15583 A32 2.15477 0.00002 0.00000 0.00106 0.00105 2.15582 A33 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A34 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A35 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A36 1.91910 -0.00013 0.00000 -0.00111 -0.00112 1.91799 A37 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A38 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A39 1.86430 -0.00002 0.00000 -0.00003 -0.00003 1.86427 A40 1.54499 -0.00007 0.00000 -0.00029 -0.00029 1.54470 A41 1.86183 0.00011 0.00000 0.00300 0.00300 1.86482 A42 2.21949 0.00003 0.00000 -0.00103 -0.00103 2.21846 A43 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A44 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99472 A45 1.86431 -0.00002 0.00000 -0.00006 -0.00006 1.86424 A46 1.54500 -0.00007 0.00000 -0.00034 -0.00034 1.54466 A47 1.86184 0.00011 0.00000 0.00299 0.00298 1.86482 A48 2.21948 0.00003 0.00000 -0.00100 -0.00100 2.21848 A49 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A50 1.99488 -0.00001 0.00000 -0.00014 -0.00014 1.99474 A51 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A52 1.82261 0.00011 0.00000 0.00107 0.00107 1.82367 A53 1.82261 0.00011 0.00000 0.00107 0.00107 1.82368 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -2.89922 -0.00001 0.00000 -0.00076 -0.00076 -2.89998 D3 2.89923 0.00001 0.00000 0.00074 0.00074 2.89997 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.59880 0.00001 0.00000 -0.00133 -0.00133 -0.60013 D6 2.99621 0.00000 0.00000 0.00066 0.00066 2.99687 D7 1.13893 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D8 2.78646 0.00000 0.00000 -0.00212 -0.00212 2.78434 D9 0.09829 -0.00001 0.00000 -0.00013 -0.00013 0.09815 D10 -1.75899 -0.00003 0.00000 -0.00095 -0.00095 -1.75994 D11 0.59879 -0.00001 0.00000 0.00137 0.00137 0.60016 D12 -2.99620 0.00000 0.00000 -0.00068 -0.00068 -2.99688 D13 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13878 D14 -2.78647 0.00000 0.00000 0.00214 0.00214 -2.78433 D15 -0.09827 0.00001 0.00000 0.00009 0.00009 -0.09818 D16 1.75899 0.00003 0.00000 0.00092 0.00092 1.75992 D17 -0.56716 0.00000 0.00000 -0.00132 -0.00132 -0.56848 D18 1.53823 -0.00002 0.00000 -0.00123 -0.00123 1.53700 D19 -2.74852 0.00001 0.00000 -0.00060 -0.00059 -2.74911 D20 3.01200 -0.00001 0.00000 0.00058 0.00058 3.01257 D21 -1.16579 -0.00002 0.00000 0.00066 0.00066 -1.16513 D22 0.83064 0.00001 0.00000 0.00130 0.00130 0.83194 D23 1.22290 0.00005 0.00000 -0.00031 -0.00031 1.22259 D24 -2.95490 0.00003 0.00000 -0.00022 -0.00022 -2.95512 D25 -0.95846 0.00006 0.00000 0.00041 0.00042 -0.95804 D26 0.98632 0.00000 0.00000 0.00005 0.00005 0.98638 D27 -1.25774 0.00000 0.00000 0.00126 0.00126 -1.25648 D28 3.01904 0.00002 0.00000 0.00119 0.00119 3.02023 D29 -1.13308 -0.00002 0.00000 0.00012 0.00012 -1.13296 D30 2.90604 -0.00002 0.00000 0.00133 0.00133 2.90737 D31 0.89963 0.00000 0.00000 0.00126 0.00126 0.90089 D32 3.11341 0.00001 0.00000 0.00028 0.00028 3.11369 D33 0.86935 0.00001 0.00000 0.00148 0.00148 0.87084 D34 -1.13706 0.00003 0.00000 0.00141 0.00141 -1.13564 D35 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D36 2.08972 -0.00001 0.00000 -0.00015 -0.00015 2.08956 D37 -2.15940 0.00001 0.00000 -0.00002 -0.00002 -2.15942 D38 -2.08973 0.00001 0.00000 0.00022 0.00022 -2.08951 D39 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D40 2.03407 0.00002 0.00000 0.00016 0.00016 2.03423 D41 2.15939 -0.00001 0.00000 0.00008 0.00008 2.15947 D42 -2.03408 -0.00002 0.00000 -0.00010 -0.00010 -2.03418 D43 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D44 1.77941 -0.00005 0.00000 -0.00540 -0.00540 1.77400 D45 -0.41229 -0.00004 0.00000 -0.00505 -0.00505 -0.41734 D46 -2.48432 -0.00004 0.00000 -0.00516 -0.00516 -2.48947 D47 0.56718 0.00000 0.00000 0.00126 0.00126 0.56844 D48 -3.01200 0.00001 0.00000 -0.00057 -0.00056 -3.01257 D49 -1.22289 -0.00005 0.00000 0.00030 0.00030 -1.22259 D50 -1.53822 0.00002 0.00000 0.00117 0.00117 -1.53705 D51 1.16579 0.00002 0.00000 -0.00065 -0.00065 1.16513 D52 2.95490 -0.00003 0.00000 0.00021 0.00021 2.95511 D53 2.74853 -0.00001 0.00000 0.00054 0.00054 2.74907 D54 -0.83065 -0.00001 0.00000 -0.00129 -0.00129 -0.83194 D55 0.95846 -0.00006 0.00000 -0.00042 -0.00043 0.95804 D56 0.41229 0.00004 0.00000 0.00501 0.00501 0.41730 D57 -1.77940 0.00005 0.00000 0.00536 0.00536 -1.77404 D58 2.48433 0.00004 0.00000 0.00511 0.00511 2.48943 D59 -0.98632 0.00000 0.00000 -0.00005 -0.00005 -0.98637 D60 1.25774 0.00000 0.00000 -0.00126 -0.00126 1.25648 D61 -3.01904 -0.00002 0.00000 -0.00118 -0.00119 -3.02022 D62 1.13308 0.00002 0.00000 -0.00012 -0.00012 1.13297 D63 -2.90604 0.00002 0.00000 -0.00132 -0.00132 -2.90736 D64 -0.89963 0.00000 0.00000 -0.00125 -0.00125 -0.90088 D65 -3.11341 -0.00001 0.00000 -0.00027 -0.00027 -3.11368 D66 -0.86935 -0.00001 0.00000 -0.00148 -0.00148 -0.87083 D67 1.13706 -0.00003 0.00000 -0.00140 -0.00141 1.13565 D68 -0.44628 -0.00004 0.00000 -0.00508 -0.00508 -0.45137 D69 1.27605 0.00002 0.00000 -0.00511 -0.00511 1.27094 D70 0.44628 0.00004 0.00000 0.00510 0.00510 0.45139 D71 -1.27605 -0.00002 0.00000 0.00513 0.00514 -1.27092 D72 2.59174 0.00001 0.00000 0.00193 0.00193 2.59367 D73 -2.59174 -0.00001 0.00000 -0.00194 -0.00194 -2.59367 D74 0.47985 0.00003 0.00000 0.00168 0.00168 0.48153 D75 1.57956 0.00002 0.00000 -0.00219 -0.00219 1.57737 D76 -1.57956 -0.00002 0.00000 0.00220 0.00219 -1.57737 D77 -0.47985 -0.00003 0.00000 -0.00168 -0.00167 -0.48152 D78 2.24089 0.00002 0.00000 0.00037 0.00037 2.24126 D79 -1.92794 0.00007 0.00000 0.00087 0.00087 -1.92707 D80 0.15940 -0.00006 0.00000 -0.00069 -0.00069 0.15870 D81 -2.24089 -0.00002 0.00000 -0.00038 -0.00038 -2.24126 D82 1.92795 -0.00007 0.00000 -0.00089 -0.00089 1.92706 D83 -0.15939 0.00006 0.00000 0.00068 0.00068 -0.15871 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 -1.76739 0.00010 0.00000 0.00097 0.00097 -1.76642 D86 2.00551 0.00011 0.00000 0.00333 0.00333 2.00883 D87 1.76736 -0.00010 0.00000 -0.00089 -0.00089 1.76647 D88 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00006 D89 -2.51031 0.00001 0.00000 0.00244 0.00244 -2.50788 D90 -2.00550 -0.00011 0.00000 -0.00335 -0.00335 -2.00885 D91 2.51030 -0.00001 0.00000 -0.00238 -0.00238 2.50792 D92 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D93 -1.90750 -0.00008 0.00000 -0.00185 -0.00186 -1.90935 D94 0.09960 -0.00005 0.00000 -0.00047 -0.00047 0.09913 D95 2.69901 -0.00004 0.00000 -0.00292 -0.00292 2.69609 D96 1.90750 0.00008 0.00000 0.00185 0.00185 1.90935 D97 -0.09961 0.00005 0.00000 0.00050 0.00050 -0.09911 D98 -2.69899 0.00004 0.00000 0.00286 0.00286 -2.69613 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009828 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.775718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118826 -0.703825 -0.656901 2 6 0 2.118792 0.703965 -0.656835 3 6 0 1.176452 1.364647 0.116442 4 6 0 0.728479 0.779031 1.440088 5 6 0 0.728508 -0.779163 1.440012 6 6 0 1.176534 -1.364632 0.116322 7 1 0 2.684494 -1.244208 -1.413476 8 1 0 2.684434 1.244447 -1.413359 9 1 0 1.074705 2.444897 0.022651 10 1 0 1.416846 1.141933 2.215967 11 1 0 1.416867 -1.142114 2.215876 12 1 0 1.074829 -2.444875 0.022416 13 1 0 -0.254753 -1.183756 1.703972 14 1 0 -0.254790 1.183562 1.704111 15 6 0 -2.430296 -0.000055 0.336094 16 6 0 -0.740045 0.694634 -0.998718 17 6 0 -0.740035 -0.694556 -0.998796 18 1 0 -3.507343 -0.000062 0.122583 19 1 0 -0.460606 1.344634 -1.811095 20 1 0 -0.460547 -1.344475 -1.811218 21 1 0 -2.261567 -0.000112 1.421710 22 8 0 -1.822737 -1.147868 -0.248861 23 8 0 -1.822772 1.147835 -0.248741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400979 1.386529 0.000000 4 C 2.920494 2.517080 1.515145 0.000000 5 C 2.517082 2.920501 2.558987 1.558194 0.000000 6 C 1.386525 2.400982 2.729279 2.558984 1.515143 7 H 1.088302 2.165156 3.379492 4.007782 3.490637 8 H 2.165157 1.088301 2.151452 3.490634 4.007789 9 H 3.386211 2.140715 1.089077 2.214522 3.538832 10 H 3.486110 2.989571 2.124946 1.098879 2.183237 11 H 2.989597 3.486140 3.278609 2.183237 1.098879 12 H 2.140714 3.386213 3.812037 3.538831 2.214523 13 H 3.382001 3.843256 3.326103 2.211089 1.095524 14 H 3.843261 3.382007 2.145213 1.095523 2.211088 15 C 4.709123 4.709114 3.862550 3.435643 3.435650 16 C 3.200885 2.879222 2.316346 2.848062 3.205640 17 C 2.879247 3.200889 3.026053 3.205643 2.848081 18 H 5.723343 5.723333 4.878566 4.503887 4.503894 19 H 3.490246 2.897597 2.528983 3.507709 4.061306 20 H 2.897593 3.490229 3.706074 4.061287 3.507696 21 H 4.899355 4.899349 3.922534 3.089948 3.089953 22 O 3.987429 4.373944 3.929544 3.615826 3.081735 23 O 4.373949 3.987416 3.029143 3.081727 3.615831 6 7 8 9 10 6 C 0.000000 7 H 2.151447 0.000000 8 H 3.379494 2.488655 0.000000 9 H 3.812040 4.273567 2.468690 0.000000 10 H 3.278586 4.524760 3.845685 2.573987 0.000000 11 H 2.124947 3.845711 4.524792 4.218289 2.284047 12 H 1.089077 2.468686 4.273568 4.889772 4.218274 13 H 2.145212 4.285010 4.924708 4.214430 2.909504 14 H 3.326117 4.924713 4.285016 2.487133 1.748742 15 C 3.862589 5.547070 5.547057 4.284982 4.431542 16 C 3.026080 3.957095 3.493033 2.720281 3.896980 17 C 2.316404 3.493062 3.957093 3.767333 4.284802 18 H 4.878606 6.499710 6.499694 5.194514 5.471202 19 H 3.706114 4.092904 3.171673 2.632562 4.447824 20 H 2.529002 3.171677 4.092886 4.481006 5.091665 21 H 3.922563 5.835202 5.835193 4.366480 3.932663 22 O 3.029187 4.656259 5.233911 4.623510 4.670489 23 O 3.929579 5.233920 4.656240 3.186125 4.070620 11 12 13 14 15 11 H 0.000000 12 H 2.573993 0.000000 13 H 1.748741 2.487135 0.000000 14 H 2.909486 4.214444 2.367318 0.000000 15 C 4.431540 4.285025 2.829351 2.829355 0.000000 16 C 4.284802 3.767360 3.326919 2.789230 2.263021 17 C 3.897005 2.720335 2.789224 3.326934 2.263016 18 H 5.471198 5.194559 3.805426 3.805430 1.098006 19 H 5.091691 4.481038 4.334839 3.524908 3.209094 20 H 4.447822 2.632580 3.524875 4.334841 3.209101 21 H 3.932652 4.366513 2.346911 2.346910 1.098650 22 O 4.070626 3.186174 2.504679 3.421713 1.424350 23 O 4.670488 4.623546 3.421708 2.504690 1.424348 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 3.065593 3.065584 0.000000 19 H 1.077285 2.212737 3.850964 0.000000 20 H 2.212745 1.077283 3.850974 2.689109 0.000000 21 H 2.942138 2.942136 1.799914 3.937363 3.937362 22 O 2.264801 1.392888 2.072035 3.241688 2.082109 23 O 1.392894 2.264797 2.072035 2.082108 3.241697 21 22 23 21 H 0.000000 22 O 2.073819 0.000000 23 O 2.073820 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 2.110203 -0.703867 -0.725774 2 6 0 2.110186 0.703923 -0.725749 3 6 0 1.194258 1.364638 0.078609 4 6 0 0.790823 0.779066 1.416522 5 6 0 0.790833 -0.779128 1.416492 6 6 0 1.194307 -1.364641 0.078567 7 1 0 2.650231 -1.244279 -1.500839 8 1 0 2.650202 1.244377 -1.500793 9 1 0 1.089440 2.444886 -0.011756 10 1 0 1.504772 1.141982 2.168921 11 1 0 1.504766 -1.142065 2.168896 12 1 0 1.089505 -2.444886 -0.011850 13 1 0 -0.183049 -1.183702 1.713219 14 1 0 -0.183056 1.183615 1.713289 15 6 0 -2.403135 -0.000016 0.418872 16 6 0 -0.758490 0.694615 -0.971773 17 6 0 -0.758498 -0.694575 -0.971811 18 1 0 -3.486724 -0.000017 0.241522 19 1 0 -0.506386 1.344588 -1.793065 20 1 0 -0.506359 -1.344521 -1.793112 21 1 0 -2.198172 -0.000043 1.498235 22 8 0 -1.815503 -1.147853 -0.186052 23 8 0 -1.815509 1.147850 -0.185998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100649 1.0129566 0.9488531 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 650.5602100151 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\TS exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000344 -0.000003 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668688 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 -0.000032431 -0.000052682 0.000004645 2 6 -0.000033709 0.000052845 0.000005049 3 6 0.000104707 -0.000010406 0.000023370 4 6 -0.000006390 0.000002307 -0.000036015 5 6 -0.000006346 -0.000002216 -0.000035457 6 6 0.000102986 0.000010057 0.000022969 7 1 0.000004886 -0.000004386 0.000008096 8 1 0.000004839 0.000004439 0.000008036 9 1 -0.000028452 -0.000005833 -0.000014197 10 1 0.000012057 0.000000356 -0.000006334 11 1 0.000012001 -0.000000313 -0.000006367 12 1 -0.000027998 0.000005763 -0.000013954 13 1 0.000003510 0.000010270 0.000046603 14 1 0.000003261 -0.000010239 0.000046792 15 6 -0.000095407 0.000000083 -0.000002981 16 6 -0.000055275 -0.000130907 -0.000034801 17 6 -0.000052878 0.000130664 -0.000033996 18 1 0.000003107 0.000000092 -0.000014729 19 1 0.000023518 0.000017789 0.000031973 20 1 0.000022970 -0.000017797 0.000031485 21 1 0.000016559 0.000000021 0.000010710 22 8 0.000012056 -0.000069859 -0.000020554 23 8 0.000012426 0.000069953 -0.000020340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130907 RMS 0.000039440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049821 RMS 0.000012890 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 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.56688 -0.56646 -0.16934 0.16914 0.14601 D95 R23 D85 D87 D5 1 -0.14582 0.13203 -0.11800 0.11773 -0.10469 RFO step: Lambda0=2.264997627D-07 Lambda=-9.79843428D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115415 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 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 2.62015 -0.00004 0.00000 0.00020 0.00020 2.62035 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.62016 -0.00004 0.00000 0.00016 0.00016 2.62032 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R7 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R8 4.37726 0.00004 0.00000 -0.00137 -0.00137 4.37589 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R11 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R12 2.86321 -0.00001 0.00000 -0.00005 -0.00004 2.86316 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R14 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R15 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R16 4.37737 0.00004 0.00000 -0.00198 -0.00198 4.37539 R17 4.43502 0.00001 0.00000 0.00852 0.00852 4.44354 R18 4.43502 0.00001 0.00000 0.00850 0.00850 4.44352 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R21 2.69163 0.00003 0.00000 0.00032 0.00032 2.69196 R22 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R25 2.63219 0.00002 0.00000 0.00002 0.00002 2.63221 R26 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R27 2.63218 0.00002 0.00000 0.00008 0.00008 2.63226 A1 2.06752 0.00000 0.00000 -0.00014 -0.00014 2.06738 A2 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A3 2.09934 0.00000 0.00000 0.00005 0.00005 2.09940 A4 2.06751 0.00000 0.00000 -0.00009 -0.00009 2.06742 A5 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A6 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A7 2.09901 0.00000 0.00000 -0.00030 -0.00030 2.09871 A8 2.08071 0.00000 0.00000 0.00015 0.00015 2.08087 A9 1.72743 0.00000 0.00000 -0.00011 -0.00011 1.72732 A10 2.01638 0.00000 0.00000 0.00004 0.00005 2.01643 A11 1.63500 0.00000 0.00000 0.00084 0.00084 1.63584 A12 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A13 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A14 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A15 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A16 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A17 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A18 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84424 A19 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A20 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A21 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A22 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87939 A23 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A24 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84426 A25 2.09902 0.00000 0.00000 -0.00037 -0.00037 2.09865 A26 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A27 1.72741 0.00000 0.00000 0.00001 0.00001 1.72742 A28 2.01639 0.00000 0.00000 0.00002 0.00002 2.01641 A29 1.63497 0.00000 0.00000 0.00098 0.00098 1.63595 A30 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A31 2.15583 0.00001 0.00000 0.00000 0.00000 2.15583 A32 2.15582 0.00001 0.00000 0.00004 0.00004 2.15586 A33 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91615 A35 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A36 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A37 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86427 0.00000 0.00000 -0.00001 -0.00001 1.86426 A40 1.54470 -0.00002 0.00000 -0.00061 -0.00061 1.54409 A41 1.86482 0.00000 0.00000 0.00072 0.00072 1.86554 A42 2.21846 0.00001 0.00000 0.00003 0.00003 2.21849 A43 1.90223 0.00002 0.00000 0.00012 0.00012 1.90236 A44 1.99472 -0.00002 0.00000 -0.00017 -0.00017 1.99455 A45 1.86424 0.00000 0.00000 0.00013 0.00013 1.86437 A46 1.54466 -0.00002 0.00000 -0.00041 -0.00041 1.54425 A47 1.86482 0.00000 0.00000 0.00075 0.00075 1.86557 A48 2.21848 0.00001 0.00000 -0.00007 -0.00007 2.21841 A49 1.90224 0.00002 0.00000 0.00006 0.00006 1.90230 A50 1.99474 -0.00002 0.00000 -0.00024 -0.00024 1.99450 A51 1.05725 -0.00001 0.00000 -0.00239 -0.00239 1.05486 A52 1.82367 0.00001 0.00000 -0.00012 -0.00012 1.82355 A53 1.82368 0.00001 0.00000 -0.00015 -0.00015 1.82353 A54 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86546 A55 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86545 D1 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D2 -2.89998 0.00000 0.00000 -0.00002 -0.00002 -2.90001 D3 2.89997 0.00000 0.00000 0.00010 0.00010 2.90007 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60013 0.00000 0.00000 -0.00104 -0.00104 -0.60117 D6 2.99687 -0.00001 0.00000 -0.00051 -0.00051 2.99636 D7 1.13878 0.00000 0.00000 0.00003 0.00003 1.13880 D8 2.78434 0.00000 0.00000 -0.00107 -0.00107 2.78327 D9 0.09815 -0.00001 0.00000 -0.00054 -0.00054 0.09762 D10 -1.75994 0.00000 0.00000 0.00000 0.00000 -1.75994 D11 0.60016 0.00000 0.00000 0.00086 0.00086 0.60102 D12 -2.99688 0.00001 0.00000 0.00061 0.00061 -2.99627 D13 -1.13878 0.00000 0.00000 0.00000 0.00000 -1.13878 D14 -2.78433 0.00000 0.00000 0.00097 0.00097 -2.78336 D15 -0.09818 0.00001 0.00000 0.00072 0.00072 -0.09746 D16 1.75992 0.00000 0.00000 0.00012 0.00011 1.76003 D17 -0.56848 0.00000 0.00000 -0.00078 -0.00078 -0.56926 D18 1.53700 0.00000 0.00000 -0.00112 -0.00112 1.53588 D19 -2.74911 0.00000 0.00000 -0.00103 -0.00102 -2.75014 D20 3.01257 -0.00001 0.00000 -0.00057 -0.00058 3.01200 D21 -1.16513 -0.00001 0.00000 -0.00092 -0.00092 -1.16605 D22 0.83194 -0.00001 0.00000 -0.00082 -0.00082 0.83112 D23 1.22259 0.00000 0.00000 -0.00045 -0.00045 1.22213 D24 -2.95512 0.00000 0.00000 -0.00080 -0.00080 -2.95591 D25 -0.95804 0.00000 0.00000 -0.00070 -0.00070 -0.95874 D26 0.98638 0.00000 0.00000 0.00012 0.00012 0.98649 D27 -1.25648 0.00000 0.00000 0.00031 0.00031 -1.25617 D28 3.02023 0.00002 0.00000 0.00061 0.00061 3.02083 D29 -1.13296 0.00000 0.00000 0.00026 0.00026 -1.13270 D30 2.90737 -0.00001 0.00000 0.00045 0.00045 2.90782 D31 0.90089 0.00002 0.00000 0.00075 0.00075 0.90164 D32 3.11369 0.00000 0.00000 0.00010 0.00010 3.11379 D33 0.87084 -0.00001 0.00000 0.00029 0.00029 0.87113 D34 -1.13564 0.00002 0.00000 0.00059 0.00059 -1.13505 D35 0.00002 0.00000 0.00000 -0.00014 -0.00014 -0.00012 D36 2.08956 -0.00001 0.00000 -0.00058 -0.00058 2.08898 D37 -2.15942 -0.00001 0.00000 -0.00082 -0.00082 -2.16024 D38 -2.08951 0.00001 0.00000 0.00028 0.00028 -2.08923 D39 0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00014 D40 2.03423 0.00000 0.00000 -0.00040 -0.00040 2.03383 D41 2.15947 0.00001 0.00000 0.00053 0.00053 2.16000 D42 -2.03418 0.00000 0.00000 0.00009 0.00009 -2.03409 D43 0.00002 0.00000 0.00000 -0.00015 -0.00015 -0.00012 D44 1.77400 -0.00001 0.00000 -0.00320 -0.00320 1.77080 D45 -0.41734 -0.00001 0.00000 -0.00348 -0.00348 -0.42082 D46 -2.48947 -0.00001 0.00000 -0.00322 -0.00322 -2.49269 D47 0.56844 0.00000 0.00000 0.00104 0.00104 0.56948 D48 -3.01257 0.00001 0.00000 0.00056 0.00056 -3.01201 D49 -1.22259 0.00000 0.00000 0.00050 0.00050 -1.22209 D50 -1.53705 0.00000 0.00000 0.00139 0.00139 -1.53566 D51 1.16513 0.00001 0.00000 0.00091 0.00091 1.16604 D52 2.95511 0.00000 0.00000 0.00085 0.00085 2.95596 D53 2.74907 0.00000 0.00000 0.00129 0.00129 2.75035 D54 -0.83194 0.00001 0.00000 0.00081 0.00080 -0.83113 D55 0.95804 0.00000 0.00000 0.00075 0.00075 0.95878 D56 0.41730 0.00001 0.00000 0.00370 0.00370 0.42100 D57 -1.77404 0.00001 0.00000 0.00341 0.00341 -1.77063 D58 2.48943 0.00001 0.00000 0.00345 0.00345 2.49289 D59 -0.98637 0.00000 0.00000 -0.00014 -0.00014 -0.98652 D60 1.25648 0.00000 0.00000 -0.00034 -0.00034 1.25614 D61 -3.02022 -0.00002 0.00000 -0.00064 -0.00064 -3.02086 D62 1.13297 0.00000 0.00000 -0.00030 -0.00030 1.13267 D63 -2.90736 0.00001 0.00000 -0.00050 -0.00050 -2.90786 D64 -0.90088 -0.00002 0.00000 -0.00080 -0.00080 -0.90168 D65 -3.11368 0.00000 0.00000 -0.00014 -0.00014 -3.11383 D66 -0.87083 0.00001 0.00000 -0.00034 -0.00034 -0.87117 D67 1.13565 -0.00002 0.00000 -0.00064 -0.00064 1.13501 D68 -0.45137 -0.00001 0.00000 -0.00366 -0.00366 -0.45503 D69 1.27094 -0.00001 0.00000 -0.00420 -0.00419 1.26675 D70 0.45139 0.00001 0.00000 0.00357 0.00357 0.45495 D71 -1.27092 0.00001 0.00000 0.00404 0.00404 -1.26688 D72 2.59367 0.00000 0.00000 0.00128 0.00128 2.59495 D73 -2.59367 0.00000 0.00000 -0.00126 -0.00126 -2.59493 D74 0.48153 -0.00001 0.00000 0.00121 0.00121 0.48274 D75 1.57737 -0.00001 0.00000 -0.00133 -0.00133 1.57604 D76 -1.57737 0.00001 0.00000 0.00132 0.00132 -1.57605 D77 -0.48152 0.00001 0.00000 -0.00122 -0.00122 -0.48274 D78 2.24126 0.00000 0.00000 -0.00104 -0.00104 2.24022 D79 -1.92707 0.00002 0.00000 -0.00083 -0.00083 -1.92790 D80 0.15870 0.00000 0.00000 -0.00099 -0.00099 0.15771 D81 -2.24126 0.00000 0.00000 0.00108 0.00108 -2.24019 D82 1.92706 -0.00002 0.00000 0.00089 0.00089 1.92795 D83 -0.15871 0.00000 0.00000 0.00104 0.00104 -0.15767 D84 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D85 -1.76642 0.00002 0.00000 0.00048 0.00048 -1.76594 D86 2.00883 0.00001 0.00000 0.00098 0.00098 2.00981 D87 1.76647 -0.00002 0.00000 -0.00080 -0.00080 1.76567 D88 0.00006 0.00000 0.00000 -0.00032 -0.00032 -0.00027 D89 -2.50788 -0.00001 0.00000 0.00017 0.00017 -2.50771 D90 -2.00885 -0.00001 0.00000 -0.00089 -0.00089 -2.00973 D91 2.50792 0.00001 0.00000 -0.00041 -0.00041 2.50751 D92 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D93 -1.90935 -0.00001 0.00000 -0.00112 -0.00112 -1.91047 D94 0.09913 0.00000 0.00000 -0.00070 -0.00070 0.09844 D95 2.69609 0.00002 0.00000 -0.00071 -0.00071 2.69539 D96 1.90935 0.00001 0.00000 0.00113 0.00113 1.91048 D97 -0.09911 0.00000 0.00000 0.00056 0.00056 -0.09855 D98 -2.69613 -0.00002 0.00000 0.00094 0.00094 -2.69520 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006425 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-3.766691D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118366 -0.703815 -0.657155 2 6 0 2.118373 0.703941 -0.657066 3 6 0 1.176112 1.364564 0.116510 4 6 0 0.729562 0.779041 1.440635 5 6 0 0.729594 -0.779117 1.440548 6 6 0 1.176016 -1.364488 0.116299 7 1 0 2.683905 -1.244285 -1.413759 8 1 0 2.683920 1.244497 -1.413605 9 1 0 1.073781 2.444732 0.022520 10 1 0 1.419122 1.141826 2.215528 11 1 0 1.419273 -1.141962 2.215304 12 1 0 1.073719 -2.444654 0.022236 13 1 0 -0.253234 -1.183572 1.706382 14 1 0 -0.253317 1.183429 1.706395 15 6 0 -2.431843 -0.000098 0.334750 16 6 0 -0.739850 0.694620 -0.998101 17 6 0 -0.739753 -0.694597 -0.998130 18 1 0 -3.508475 -0.000114 0.119183 19 1 0 -0.459885 1.344627 -1.810269 20 1 0 -0.459894 -1.344461 -1.810457 21 1 0 -2.264949 -0.000128 1.420660 22 8 0 -1.823100 -1.148043 -0.249128 23 8 0 -1.823168 1.147943 -0.249034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400956 1.386614 0.000000 4 C 2.920335 2.516900 1.515107 0.000000 5 C 2.516885 2.920300 2.558871 1.558158 0.000000 6 C 1.386630 2.400943 2.729051 2.558887 1.515119 7 H 1.088298 2.165178 3.379534 4.007601 3.490384 8 H 2.165176 1.088300 2.151547 3.490394 4.007567 9 H 3.386217 2.140879 1.089068 2.214512 3.538711 10 H 3.485346 2.988727 2.124745 1.098893 2.183132 11 H 2.988599 3.485199 3.278222 2.183133 1.098891 12 H 2.140883 3.386208 3.811760 3.538716 2.214507 13 H 3.382449 3.843581 3.326217 2.210963 1.095538 14 H 3.843558 3.382421 2.145650 1.095541 2.210968 15 C 4.709935 4.709972 3.863582 3.438679 3.438654 16 C 3.200198 2.878513 2.315619 2.848461 3.205960 17 C 2.878401 3.200175 3.025410 3.205943 2.848381 18 H 5.723568 5.723607 4.879314 4.507136 4.507115 19 H 3.489005 2.896165 2.527718 3.507569 4.061152 20 H 2.896197 3.489087 3.705204 4.061239 3.507639 21 H 4.901626 4.901650 3.924805 3.094285 3.094271 22 O 3.987352 4.373954 3.929651 3.617324 3.083400 23 O 4.373930 3.987402 3.029229 3.083423 3.617298 6 7 8 9 10 6 C 0.000000 7 H 2.151570 0.000000 8 H 3.379524 2.488782 0.000000 9 H 3.811745 4.273669 2.468921 0.000000 10 H 3.278334 4.523818 3.844589 2.574123 0.000000 11 H 2.124739 3.844459 4.523661 4.218062 2.283788 12 H 1.089069 2.468940 4.273666 4.889386 4.218136 13 H 2.145659 4.285528 4.925111 4.214374 2.909206 14 H 3.326151 4.925082 4.285499 2.487471 1.748713 15 C 3.863409 5.547627 5.547684 4.285333 4.435227 16 C 3.025286 3.956542 3.492451 2.719157 3.897251 17 C 2.315357 3.492325 3.956544 3.766433 4.284949 18 H 4.879137 6.499495 6.499558 5.194582 5.475390 19 H 3.705015 4.091833 3.170312 2.630870 4.447340 20 H 2.527646 3.170311 4.091914 4.479950 5.091255 21 H 3.924676 5.837210 5.837248 4.367981 3.938052 22 O 3.029040 4.656041 5.233879 4.623175 4.672262 23 O 3.929489 5.233837 4.656114 3.185548 4.072658 11 12 13 14 15 11 H 0.000000 12 H 2.574094 0.000000 13 H 1.748717 2.487465 0.000000 14 H 2.909294 4.214310 2.367001 0.000000 15 C 4.435249 4.285147 2.833429 2.833394 0.000000 16 C 4.284953 3.766320 3.328457 2.791048 2.263175 17 C 3.897139 2.718920 2.791090 3.328372 2.263199 18 H 5.475422 5.194389 3.810035 3.809996 1.098001 19 H 5.091129 4.479806 4.336050 3.526412 3.209051 20 H 4.447362 2.630809 3.526578 4.336030 3.209020 21 H 3.938114 4.367837 2.351420 2.351408 1.098660 22 O 4.072646 3.185341 2.507940 3.424041 1.424521 23 O 4.672264 4.623018 3.424078 2.507866 1.424531 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065332 3.065374 0.000000 19 H 1.077268 2.212765 3.850326 0.000000 20 H 2.212725 1.077274 3.850276 2.689088 0.000000 21 H 2.942619 2.942628 1.800055 3.937705 3.937712 22 O 2.264906 1.392932 2.072169 3.241746 2.081985 23 O 1.392904 2.264926 2.072167 2.081990 3.241704 21 22 23 21 H 0.000000 22 O 2.073917 0.000000 23 O 2.073913 2.295987 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 2.109531 -0.704005 -0.726749 2 6 0 2.109602 0.703751 -0.726868 3 6 0 1.194099 1.364531 0.078068 4 6 0 0.792609 0.779223 1.416638 5 6 0 0.792572 -0.778936 1.416780 6 6 0 1.193879 -1.364520 0.078262 7 1 0 2.649107 -1.244613 -1.501987 8 1 0 2.649234 1.244169 -1.502200 9 1 0 1.088690 2.444691 -0.012563 10 1 0 1.508024 1.142088 2.167688 11 1 0 1.508070 -1.141701 2.167796 12 1 0 1.088410 -2.444696 -0.012124 13 1 0 -0.180710 -1.183304 1.715796 14 1 0 -0.180692 1.183696 1.715463 15 6 0 -2.404457 0.000073 0.418535 16 6 0 -0.758530 0.694516 -0.970938 17 6 0 -0.758493 -0.694701 -0.970767 18 1 0 -3.487770 0.000077 0.239541 19 1 0 -0.506194 1.344391 -1.792215 20 1 0 -0.506324 -1.344697 -1.792007 21 1 0 -2.200895 0.000193 1.498171 22 8 0 -1.815880 -1.147986 -0.185450 23 8 0 -1.815847 1.148000 -0.185691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126951 0.9486292 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 650.5228698515 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\TS exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000190 0.000014 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668969 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 -0.000001588 0.000011041 -0.000002927 2 6 0.000005214 -0.000012112 -0.000004532 3 6 -0.000016629 -0.000008003 -0.000003253 4 6 0.000006976 0.000005615 0.000013305 5 6 0.000006783 -0.000006257 0.000010629 6 6 -0.000008403 0.000010135 -0.000001080 7 1 -0.000000245 0.000000766 -0.000001134 8 1 0.000000044 -0.000000971 -0.000000827 9 1 0.000003726 0.000000588 -0.000003188 10 1 -0.000003533 -0.000001401 0.000001050 11 1 -0.000003397 0.000001250 0.000001321 12 1 0.000001469 -0.000000117 -0.000004570 13 1 -0.000009822 -0.000005322 -0.000008767 14 1 -0.000008642 0.000005155 -0.000009525 15 6 0.000045021 -0.000000433 -0.000039667 16 6 0.000008904 0.000030933 0.000016855 17 6 -0.000003150 -0.000030128 0.000012851 18 1 0.000001114 -0.000000437 -0.000003362 19 1 -0.000004188 0.000001964 -0.000003003 20 1 -0.000001268 -0.000001942 -0.000000405 21 1 0.000010223 0.000000024 -0.000004151 22 8 -0.000012990 0.000051903 0.000017602 23 8 -0.000015618 -0.000052253 0.000016774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052253 RMS 0.000014439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044273 RMS 0.000006110 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 --- -0.03932 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16201 Eigenvalues --- 0.16906 0.18893 0.23007 0.23904 0.25516 Eigenvalues --- 0.26021 0.27563 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 0.56556 0.56456 0.17180 -0.17142 -0.14858 D95 R23 D85 D87 D5 1 0.14822 -0.13153 0.11580 -0.11535 0.10604 RFO step: Lambda0=1.137516799D-08 Lambda=-6.68046861D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024748 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 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 2.62035 0.00000 0.00000 -0.00009 -0.00009 2.62026 R3 2.05659 0.00000 0.00000 0.00001 0.00001 2.05659 R4 2.62032 0.00001 0.00000 0.00001 0.00001 2.62033 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R6 2.86314 0.00000 0.00000 0.00005 0.00005 2.86319 R7 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R8 4.37589 -0.00001 0.00000 -0.00057 -0.00057 4.37532 R9 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R10 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R11 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R12 2.86316 0.00000 0.00000 -0.00002 -0.00002 2.86314 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07027 0.00000 0.00000 0.00003 0.00003 2.07029 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37539 -0.00001 0.00000 0.00108 0.00108 4.37647 R17 4.44354 -0.00001 0.00000 -0.00195 -0.00195 4.44159 R18 4.44352 0.00000 0.00000 -0.00185 -0.00185 4.44166 R19 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R21 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69180 R22 2.69197 -0.00004 0.00000 -0.00021 -0.00021 2.69176 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R24 2.03574 0.00000 0.00000 0.00002 0.00002 2.03576 R25 2.63221 -0.00001 0.00000 0.00005 0.00005 2.63225 R26 2.03575 0.00000 0.00000 -0.00002 -0.00002 2.03573 R27 2.63226 -0.00002 0.00000 -0.00013 -0.00013 2.63213 A1 2.06738 0.00000 0.00000 0.00007 0.00007 2.06745 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09940 0.00000 0.00000 -0.00003 -0.00003 2.09937 A4 2.06742 0.00000 0.00000 -0.00005 -0.00005 2.06737 A5 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A6 2.09938 0.00000 0.00000 0.00002 0.00002 2.09940 A7 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A8 2.08087 0.00000 0.00000 -0.00007 -0.00007 2.08080 A9 1.72732 0.00000 0.00000 0.00015 0.00015 1.72746 A10 2.01643 0.00000 0.00000 -0.00003 -0.00003 2.01640 A11 1.63584 0.00000 0.00000 0.00006 0.00006 1.63590 A12 1.73926 0.00000 0.00000 0.00001 0.00001 1.73926 A13 1.96752 0.00000 0.00000 0.00000 0.00000 1.96753 A14 1.87941 0.00000 0.00000 0.00002 0.00002 1.87944 A15 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A16 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A17 1.94890 0.00000 0.00000 0.00002 0.00002 1.94891 A18 1.84424 0.00000 0.00000 0.00004 0.00004 1.84428 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A20 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A22 1.87939 0.00000 0.00000 0.00009 0.00009 1.87949 A23 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A24 1.84426 0.00000 0.00000 0.00000 0.00000 1.84426 A25 2.09865 0.00000 0.00000 0.00018 0.00018 2.09883 A26 2.08085 0.00000 0.00000 -0.00001 -0.00001 2.08084 A27 1.72742 0.00000 0.00000 -0.00018 -0.00018 1.72723 A28 2.01641 0.00000 0.00000 0.00005 0.00005 2.01646 A29 1.63595 0.00000 0.00000 -0.00031 -0.00031 1.63564 A30 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A31 2.15583 -0.00001 0.00000 -0.00003 -0.00003 2.15579 A32 2.15586 -0.00001 0.00000 -0.00016 -0.00016 2.15570 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A34 1.91615 0.00000 0.00000 -0.00002 -0.00002 1.91614 A35 1.91614 0.00000 0.00000 0.00003 0.00003 1.91617 A36 1.91791 0.00000 0.00000 -0.00004 -0.00004 1.91787 A37 1.91789 0.00000 0.00000 0.00001 0.00001 1.91791 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A39 1.86426 0.00000 0.00000 0.00017 0.00017 1.86442 A40 1.54409 0.00000 0.00000 0.00026 0.00026 1.54435 A41 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A42 2.21849 0.00000 0.00000 -0.00006 -0.00006 2.21843 A43 1.90236 -0.00001 0.00000 -0.00014 -0.00014 1.90222 A44 1.99455 0.00000 0.00000 -0.00009 -0.00009 1.99447 A45 1.86437 0.00000 0.00000 -0.00020 -0.00020 1.86417 A46 1.54425 0.00000 0.00000 -0.00028 -0.00028 1.54397 A47 1.86557 0.00001 0.00000 -0.00006 -0.00006 1.86551 A48 2.21841 0.00000 0.00000 0.00022 0.00022 2.21862 A49 1.90230 -0.00001 0.00000 0.00004 0.00004 1.90234 A50 1.99450 0.00000 0.00000 0.00009 0.00009 1.99459 A51 1.05486 0.00001 0.00000 0.00054 0.00054 1.05540 A52 1.82355 0.00000 0.00000 0.00023 0.00023 1.82378 A53 1.82353 0.00000 0.00000 0.00032 0.00032 1.82385 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86545 A55 1.86545 0.00001 0.00000 0.00002 0.00002 1.86547 D1 0.00007 0.00000 0.00000 -0.00022 -0.00022 -0.00015 D2 -2.90001 0.00000 0.00000 -0.00012 -0.00012 -2.90013 D3 2.90007 0.00000 0.00000 -0.00010 -0.00010 2.89998 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60117 0.00000 0.00000 0.00042 0.00042 -0.60075 D6 2.99636 0.00000 0.00000 -0.00014 -0.00014 2.99622 D7 1.13880 0.00000 0.00000 -0.00001 -0.00001 1.13879 D8 2.78327 0.00000 0.00000 0.00030 0.00030 2.78357 D9 0.09762 0.00000 0.00000 -0.00026 -0.00026 0.09735 D10 -1.75994 0.00000 0.00000 -0.00014 -0.00014 -1.76008 D11 0.60102 0.00000 0.00000 0.00009 0.00009 0.60110 D12 -2.99627 0.00000 0.00000 -0.00015 -0.00015 -2.99642 D13 -1.13878 0.00000 0.00000 -0.00007 -0.00007 -1.13885 D14 -2.78336 0.00000 0.00000 -0.00001 -0.00001 -2.78337 D15 -0.09746 0.00000 0.00000 -0.00025 -0.00025 -0.09771 D16 1.76003 0.00000 0.00000 -0.00017 -0.00017 1.75986 D17 -0.56926 0.00000 0.00000 -0.00020 -0.00020 -0.56946 D18 1.53588 0.00000 0.00000 -0.00017 -0.00017 1.53571 D19 -2.75014 0.00000 0.00000 -0.00015 -0.00015 -2.75029 D20 3.01200 0.00000 0.00000 0.00004 0.00004 3.01203 D21 -1.16605 0.00000 0.00000 0.00007 0.00007 -1.16597 D22 0.83112 0.00000 0.00000 0.00008 0.00008 0.83121 D23 1.22213 0.00000 0.00000 0.00001 0.00001 1.22214 D24 -2.95591 0.00000 0.00000 0.00004 0.00004 -2.95587 D25 -0.95874 0.00000 0.00000 0.00005 0.00005 -0.95869 D26 0.98649 0.00000 0.00000 0.00004 0.00004 0.98654 D27 -1.25617 0.00000 0.00000 -0.00002 -0.00002 -1.25619 D28 3.02083 -0.00001 0.00000 -0.00002 -0.00002 3.02081 D29 -1.13270 0.00000 0.00000 0.00000 0.00000 -1.13270 D30 2.90782 0.00000 0.00000 -0.00007 -0.00007 2.90775 D31 0.90164 -0.00001 0.00000 -0.00006 -0.00006 0.90157 D32 3.11379 0.00000 0.00000 0.00001 0.00001 3.11380 D33 0.87113 0.00000 0.00000 -0.00005 -0.00005 0.87108 D34 -1.13505 -0.00001 0.00000 -0.00005 -0.00005 -1.13510 D35 -0.00012 0.00000 0.00000 0.00039 0.00039 0.00028 D36 2.08898 0.00000 0.00000 0.00050 0.00050 2.08948 D37 -2.16024 0.00001 0.00000 0.00052 0.00052 -2.15972 D38 -2.08923 0.00000 0.00000 0.00035 0.00035 -2.08888 D39 -0.00014 0.00000 0.00000 0.00046 0.00046 0.00032 D40 2.03383 0.00000 0.00000 0.00048 0.00048 2.03431 D41 2.16000 -0.00001 0.00000 0.00028 0.00028 2.16028 D42 -2.03409 0.00000 0.00000 0.00039 0.00039 -2.03370 D43 -0.00012 0.00000 0.00000 0.00041 0.00041 0.00029 D44 1.77080 0.00000 0.00000 0.00020 0.00020 1.77100 D45 -0.42082 0.00000 0.00000 0.00025 0.00025 -0.42057 D46 -2.49269 0.00000 0.00000 0.00020 0.00020 -2.49249 D47 0.56948 0.00000 0.00000 -0.00053 -0.00053 0.56895 D48 -3.01201 0.00000 0.00000 0.00000 0.00000 -3.01201 D49 -1.22209 0.00000 0.00000 -0.00016 -0.00016 -1.22225 D50 -1.53566 0.00000 0.00000 -0.00058 -0.00058 -1.53624 D51 1.16604 0.00000 0.00000 -0.00006 -0.00006 1.16598 D52 2.95596 0.00000 0.00000 -0.00021 -0.00021 2.95575 D53 2.75035 0.00000 0.00000 -0.00058 -0.00058 2.74978 D54 -0.83113 0.00000 0.00000 -0.00006 -0.00006 -0.83119 D55 0.95878 0.00000 0.00000 -0.00021 -0.00021 0.95858 D56 0.42100 0.00000 0.00000 -0.00087 -0.00087 0.42014 D57 -1.77063 0.00000 0.00000 -0.00079 -0.00079 -1.77141 D58 2.49289 0.00000 0.00000 -0.00085 -0.00085 2.49204 D59 -0.98652 0.00000 0.00000 0.00003 0.00003 -0.98648 D60 1.25614 0.00000 0.00000 0.00012 0.00012 1.25626 D61 -3.02086 0.00001 0.00000 0.00012 0.00012 -3.02075 D62 1.13267 0.00000 0.00000 0.00012 0.00012 1.13279 D63 -2.90786 0.00000 0.00000 0.00020 0.00020 -2.90766 D64 -0.90168 0.00001 0.00000 0.00020 0.00020 -0.90148 D65 -3.11383 0.00000 0.00000 0.00010 0.00010 -3.11373 D66 -0.87117 0.00000 0.00000 0.00019 0.00019 -0.87098 D67 1.13501 0.00001 0.00000 0.00018 0.00018 1.13520 D68 -0.45503 0.00000 0.00000 0.00067 0.00067 -0.45436 D69 1.26675 0.00000 0.00000 0.00102 0.00102 1.26777 D70 0.45495 0.00000 0.00000 -0.00040 -0.00040 0.45455 D71 -1.26688 0.00000 0.00000 -0.00059 -0.00059 -1.26746 D72 2.59495 0.00000 0.00000 -0.00036 -0.00036 2.59459 D73 -2.59493 0.00000 0.00000 0.00029 0.00029 -2.59464 D74 0.48274 0.00000 0.00000 -0.00031 -0.00031 0.48243 D75 1.57604 0.00001 0.00000 0.00033 0.00033 1.57638 D76 -1.57605 -0.00001 0.00000 -0.00032 -0.00032 -1.57636 D77 -0.48274 0.00000 0.00000 0.00033 0.00033 -0.48241 D78 2.24022 0.00000 0.00000 0.00042 0.00042 2.24065 D79 -1.92790 0.00000 0.00000 0.00039 0.00039 -1.92751 D80 0.15771 0.00000 0.00000 0.00039 0.00039 0.15810 D81 -2.24019 0.00000 0.00000 -0.00053 -0.00053 -2.24072 D82 1.92795 0.00000 0.00000 -0.00056 -0.00056 1.92739 D83 -0.15767 0.00000 0.00000 -0.00053 -0.00053 -0.15820 D84 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D85 -1.76594 0.00000 0.00000 0.00043 0.00043 -1.76551 D86 2.00981 0.00001 0.00000 -0.00017 -0.00017 2.00964 D87 1.76567 0.00000 0.00000 0.00044 0.00044 1.76611 D88 -0.00027 0.00000 0.00000 0.00088 0.00088 0.00061 D89 -2.50771 0.00000 0.00000 0.00028 0.00028 -2.50742 D90 -2.00973 -0.00001 0.00000 -0.00007 -0.00007 -2.00981 D91 2.50751 0.00000 0.00000 0.00037 0.00037 2.50788 D92 0.00007 0.00000 0.00000 -0.00022 -0.00022 -0.00016 D93 -1.91047 0.00000 0.00000 0.00032 0.00032 -1.91015 D94 0.09844 0.00000 0.00000 0.00046 0.00046 0.09890 D95 2.69539 -0.00001 0.00000 0.00004 0.00004 2.69543 D96 1.91048 0.00000 0.00000 -0.00035 -0.00035 1.91013 D97 -0.09855 0.00000 0.00000 -0.00011 -0.00011 -0.09865 D98 -2.69520 0.00000 0.00000 -0.00067 -0.00067 -2.69587 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-2.771461D-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) 1.3866 -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) 2.3156 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 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(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3154 -DE/DX = 0.0 ! ! R17 R(13,21) 2.3514 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0987 -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(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4524 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7793 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2865 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4545 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.779 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2856 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.247 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2249 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9681 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5329 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7268 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.652 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7308 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6825 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4983 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2787 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6635 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6674 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7311 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2788 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6633 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6814 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4984 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6681 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.244 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2239 -DE/DX = 0.0 ! ! A27 A(1,6,17) 98.9738 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5315 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7331 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.6523 -DE/DX = 0.0 ! ! A31 A(5,13,21) 123.5197 -DE/DX = 0.0 ! ! A32 A(4,14,21) 123.5217 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.7875 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.7868 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8881 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8141 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4697 -DE/DX = 0.0 ! ! A41 A(3,16,23) 106.8877 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1102 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.997 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2794 -DE/DX = 0.0 ! ! A45 A(6,17,16) 106.8204 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.4791 -DE/DX = 0.0 ! ! A47 A(6,17,22) 106.8892 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1054 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9939 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2763 -DE/DX = 0.0 ! ! A51 A(13,21,14) 60.4391 -DE/DX = 0.0 ! ! A52 A(13,21,15) 104.482 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.4804 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8833 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8827 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0038 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1582 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.162 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4446 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6787 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 65.2487 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4697 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5929 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -100.8371 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4357 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6737 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.2473 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4747 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5841 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 100.8424 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6163 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.9994 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5712 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5747 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8096 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6198 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 70.0231 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.3612 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -54.9318 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 56.5219 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.9732 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 173.0811 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.8991 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 166.6058 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 51.66 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.4071 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 49.912 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -65.0338 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0067 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.6897 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7726 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.7042 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0078 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.53 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7589 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5447 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.007 -DE/DX = 0.0 ! ! D44 D(3,4,14,21) 101.4595 -DE/DX = 0.0 ! ! D45 D(5,4,14,21) -24.1112 -DE/DX = 0.0 ! ! D46 D(10,4,14,21) -142.8209 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6287 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5754 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) -70.0206 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -87.9866 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.8092 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) 169.364 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.5837 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6205 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) 54.9343 -DE/DX = 0.0 ! ! D56 D(4,5,13,21) 24.1217 -DE/DX = 0.0 ! ! D57 D(6,5,13,21) -101.4494 -DE/DX = 0.0 ! ! D58 D(11,5,13,21) 142.8319 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) -56.5232 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) 71.9715 -DE/DX = 0.0 ! ! D61 D(1,6,17,22) -173.0827 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) 64.8971 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) -166.6082 -DE/DX = 0.0 ! ! D64 D(5,6,17,22) -51.6624 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) -178.409 -DE/DX = 0.0 ! ! D66 D(12,6,17,20) -49.9143 -DE/DX = 0.0 ! ! D67 D(12,6,17,22) 65.0315 -DE/DX = 0.0 ! ! D68 D(5,13,21,14) -26.0714 -DE/DX = 0.0 ! ! D69 D(5,13,21,15) 72.5793 -DE/DX = 0.0 ! ! D70 D(4,14,21,13) 26.0667 -DE/DX = 0.0 ! ! D71 D(4,14,21,15) -72.5866 -DE/DX = 0.0 ! ! D72 D(18,15,21,13) 148.6798 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.6785 -DE/DX = 0.0 ! ! D74 D(22,15,21,13) 27.659 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) 90.3006 -DE/DX = 0.0 ! ! D76 D(23,15,21,13) -90.3008 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) -27.6592 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 128.3552 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -110.4604 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) 9.0361 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -128.3533 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 110.4634 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) -9.0337 -DE/DX = 0.0 ! ! D84 D(3,16,17,6) 0.0003 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) -101.1807 -DE/DX = 0.0 ! ! D86 D(3,16,17,22) 115.1536 -DE/DX = 0.0 ! ! D87 D(19,16,17,6) 101.1657 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0153 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) -143.6811 -DE/DX = 0.0 ! ! D90 D(23,16,17,6) -115.1493 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) 143.6696 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0039 -DE/DX = 0.0 ! ! D93 D(3,16,23,15) -109.4621 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) 5.64 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) 154.4344 -DE/DX = 0.0 ! ! D96 D(6,17,22,15) 109.4625 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) -5.6463 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) -154.4234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118366 -0.703815 -0.657155 2 6 0 2.118373 0.703941 -0.657066 3 6 0 1.176112 1.364564 0.116510 4 6 0 0.729562 0.779041 1.440635 5 6 0 0.729594 -0.779117 1.440548 6 6 0 1.176016 -1.364488 0.116299 7 1 0 2.683905 -1.244285 -1.413759 8 1 0 2.683920 1.244497 -1.413605 9 1 0 1.073781 2.444732 0.022520 10 1 0 1.419122 1.141826 2.215528 11 1 0 1.419273 -1.141962 2.215304 12 1 0 1.073719 -2.444654 0.022236 13 1 0 -0.253234 -1.183572 1.706382 14 1 0 -0.253317 1.183429 1.706395 15 6 0 -2.431843 -0.000098 0.334750 16 6 0 -0.739850 0.694620 -0.998101 17 6 0 -0.739753 -0.694597 -0.998130 18 1 0 -3.508475 -0.000114 0.119183 19 1 0 -0.459885 1.344627 -1.810269 20 1 0 -0.459894 -1.344461 -1.810457 21 1 0 -2.264949 -0.000128 1.420660 22 8 0 -1.823100 -1.148043 -0.249128 23 8 0 -1.823168 1.147943 -0.249034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400956 1.386614 0.000000 4 C 2.920335 2.516900 1.515107 0.000000 5 C 2.516885 2.920300 2.558871 1.558158 0.000000 6 C 1.386630 2.400943 2.729051 2.558887 1.515119 7 H 1.088298 2.165178 3.379534 4.007601 3.490384 8 H 2.165176 1.088300 2.151547 3.490394 4.007567 9 H 3.386217 2.140879 1.089068 2.214512 3.538711 10 H 3.485346 2.988727 2.124745 1.098893 2.183132 11 H 2.988599 3.485199 3.278222 2.183133 1.098891 12 H 2.140883 3.386208 3.811760 3.538716 2.214507 13 H 3.382449 3.843581 3.326217 2.210963 1.095538 14 H 3.843558 3.382421 2.145650 1.095541 2.210968 15 C 4.709935 4.709972 3.863582 3.438679 3.438654 16 C 3.200198 2.878513 2.315619 2.848461 3.205960 17 C 2.878401 3.200175 3.025410 3.205943 2.848381 18 H 5.723568 5.723607 4.879314 4.507136 4.507115 19 H 3.489005 2.896165 2.527718 3.507569 4.061152 20 H 2.896197 3.489087 3.705204 4.061239 3.507639 21 H 4.901626 4.901650 3.924805 3.094285 3.094271 22 O 3.987352 4.373954 3.929651 3.617324 3.083400 23 O 4.373930 3.987402 3.029229 3.083423 3.617298 6 7 8 9 10 6 C 0.000000 7 H 2.151570 0.000000 8 H 3.379524 2.488782 0.000000 9 H 3.811745 4.273669 2.468921 0.000000 10 H 3.278334 4.523818 3.844589 2.574123 0.000000 11 H 2.124739 3.844459 4.523661 4.218062 2.283788 12 H 1.089069 2.468940 4.273666 4.889386 4.218136 13 H 2.145659 4.285528 4.925111 4.214374 2.909206 14 H 3.326151 4.925082 4.285499 2.487471 1.748713 15 C 3.863409 5.547627 5.547684 4.285333 4.435227 16 C 3.025286 3.956542 3.492451 2.719157 3.897251 17 C 2.315357 3.492325 3.956544 3.766433 4.284949 18 H 4.879137 6.499495 6.499558 5.194582 5.475390 19 H 3.705015 4.091833 3.170312 2.630870 4.447340 20 H 2.527646 3.170311 4.091914 4.479950 5.091255 21 H 3.924676 5.837210 5.837248 4.367981 3.938052 22 O 3.029040 4.656041 5.233879 4.623175 4.672262 23 O 3.929489 5.233837 4.656114 3.185548 4.072658 11 12 13 14 15 11 H 0.000000 12 H 2.574094 0.000000 13 H 1.748717 2.487465 0.000000 14 H 2.909294 4.214310 2.367001 0.000000 15 C 4.435249 4.285147 2.833429 2.833394 0.000000 16 C 4.284953 3.766320 3.328457 2.791048 2.263175 17 C 3.897139 2.718920 2.791090 3.328372 2.263199 18 H 5.475422 5.194389 3.810035 3.809996 1.098001 19 H 5.091129 4.479806 4.336050 3.526412 3.209051 20 H 4.447362 2.630809 3.526578 4.336030 3.209020 21 H 3.938114 4.367837 2.351420 2.351408 1.098660 22 O 4.072646 3.185341 2.507940 3.424041 1.424521 23 O 4.672264 4.623018 3.424078 2.507866 1.424531 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065332 3.065374 0.000000 19 H 1.077268 2.212765 3.850326 0.000000 20 H 2.212725 1.077274 3.850276 2.689088 0.000000 21 H 2.942619 2.942628 1.800055 3.937705 3.937712 22 O 2.264906 1.392932 2.072169 3.241746 2.081985 23 O 1.392904 2.264926 2.072167 2.081990 3.241704 21 22 23 21 H 0.000000 22 O 2.073917 0.000000 23 O 2.073913 2.295987 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 2.109531 -0.704005 -0.726749 2 6 0 2.109602 0.703751 -0.726868 3 6 0 1.194099 1.364531 0.078068 4 6 0 0.792609 0.779223 1.416638 5 6 0 0.792572 -0.778936 1.416780 6 6 0 1.193879 -1.364520 0.078262 7 1 0 2.649107 -1.244613 -1.501987 8 1 0 2.649234 1.244169 -1.502200 9 1 0 1.088690 2.444691 -0.012563 10 1 0 1.508024 1.142088 2.167688 11 1 0 1.508070 -1.141701 2.167796 12 1 0 1.088410 -2.444696 -0.012124 13 1 0 -0.180710 -1.183304 1.715796 14 1 0 -0.180692 1.183696 1.715463 15 6 0 -2.404457 0.000073 0.418535 16 6 0 -0.758530 0.694516 -0.970938 17 6 0 -0.758493 -0.694701 -0.970767 18 1 0 -3.487770 0.000077 0.239541 19 1 0 -0.506194 1.344391 -1.792215 20 1 0 -0.506324 -1.344697 -1.792007 21 1 0 -2.200895 0.000193 1.498171 22 8 0 -1.815880 -1.147986 -0.185450 23 8 0 -1.815847 1.148000 -0.185691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126951 0.9486292 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -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 -- 0.16393 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 0.43215 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 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 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 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 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 -- 2.76583 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00004 0.00010 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00060 -0.00101 0.00019 0.00041 -0.00110 7 3PX -0.00025 0.00039 -0.00024 0.00002 0.00054 8 3PY 0.00026 -0.00005 0.00025 -0.00017 -0.00035 9 3PZ 0.00019 -0.00021 0.00019 -0.00007 -0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 13 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00000 -0.00001 15 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 17 2S 0.00011 0.00000 -0.00007 -0.00010 0.00006 18 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 21 3S -0.00116 0.00019 0.00019 0.00040 0.00110 22 3PX 0.00046 -0.00009 -0.00024 0.00002 -0.00054 23 3PY 0.00014 -0.00023 -0.00025 0.00017 -0.00035 24 3PZ -0.00026 0.00010 0.00019 -0.00007 0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 26 4YY 0.00002 0.00000 -0.00003 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0.00014 47 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 48 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 49 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 50 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 51 3S -0.00012 0.00048 0.00051 -0.00023 -0.00029 52 3PX -0.00010 -0.00007 -0.00002 -0.00054 0.00141 53 3PY 0.00020 -0.00004 0.00001 -0.00019 0.00084 54 3PZ 0.00042 -0.00019 -0.00041 -0.00027 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 -0.00002 -0.00002 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 60 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 61 5 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 62 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 63 2PX 0.00002 -0.00001 0.00006 0.00013 0.00015 64 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 65 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 66 3S 0.00049 0.00007 0.00051 -0.00023 0.00028 67 3PX -0.00003 -0.00012 -0.00002 -0.00054 -0.00141 68 3PY 0.00011 -0.00017 -0.00001 0.00019 0.00084 69 3PZ -0.00033 0.00032 -0.00041 -0.00027 -0.00056 70 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 71 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 72 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 73 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 74 4XZ -0.00002 0.00003 -0.00003 -0.00001 -0.00003 75 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 76 6 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 77 2S 0.00006 -0.00014 0.00012 -0.00041 -0.00085 78 2PX -0.00001 -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 -0.00060 0.00098 -0.00079 0.00148 0.00369 82 3PX 0.00008 0.00010 0.00019 -0.00090 -0.00076 83 3PY -0.00030 0.00038 -0.00067 0.00036 0.00137 84 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 85 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 86 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 88 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 89 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 90 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 92 2S 0.00009 -0.00005 0.00012 -0.00020 -0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 94 2S -0.00008 0.00007 0.00012 -0.00020 0.00028 95 9 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 96 2S 0.00009 -0.00003 -0.00025 -0.00007 -0.00001 97 10 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 98 2S -0.00012 0.00004 0.00012 0.00049 -0.00082 99 11 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 100 2S 0.00008 -0.00010 0.00012 0.00049 0.00083 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 102 2S -0.00007 0.00008 -0.00025 -0.00007 0.00001 103 13 H 1S -0.00005 0.00008 -0.00007 -0.00004 -0.00018 104 2S 0.00007 -0.00044 0.00010 -0.00027 -0.00023 105 14 H 1S 0.00010 -0.00002 -0.00007 -0.00004 0.00018 106 2S -0.00044 -0.00009 0.00010 -0.00027 0.00023 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00020 0.00029 0.04864 -0.00058 0.00000 109 2PX 0.00009 0.00013 0.00077 0.00008 0.00000 110 2PY 0.00035 -0.00024 0.00000 0.00000 0.00008 111 2PZ -0.00012 -0.00017 -0.00066 -0.00010 0.00000 112 3S -0.00161 -0.00236 -0.01350 0.00274 0.00000 113 3PX -0.00024 -0.00035 -0.00060 0.00136 0.00000 114 3PY -0.00094 0.00064 0.00000 0.00000 0.00025 115 3PZ 0.00033 0.00048 -0.00001 -0.00099 0.00000 116 4XX 0.00005 0.00007 -0.00875 0.00007 0.00000 117 4YY 0.00022 0.00032 -0.00875 0.00003 0.00000 118 4ZZ 0.00006 0.00008 -0.00878 0.00002 0.00000 119 4XY 0.00011 -0.00007 0.00000 0.00000 -0.00002 120 4XZ -0.00005 -0.00008 -0.00006 -0.00025 0.00000 121 4YZ -0.00014 0.00009 0.00000 0.00000 0.00003 122 16 C 1S 0.00001 0.00000 -0.00012 0.70299 -0.70141 123 2S 0.00029 0.00012 -0.00038 0.03465 -0.03556 124 2PX -0.00026 -0.00001 -0.00006 -0.00041 0.00036 125 2PY 0.00014 0.00005 0.00014 0.00024 0.00010 126 2PZ 0.00021 0.00001 0.00002 0.00060 -0.00067 127 3S -0.00225 -0.00015 0.00089 -0.00718 0.01898 128 3PX 0.00109 -0.00019 -0.00066 -0.00005 -0.00024 129 3PY -0.00062 -0.00017 -0.00057 -0.00047 -0.00480 130 3PZ -0.00093 0.00026 0.00080 -0.00081 0.00264 131 4XX 0.00012 -0.00001 0.00007 -0.00640 0.00610 132 4YY 0.00012 -0.00009 -0.00003 -0.00646 0.00589 133 4ZZ 0.00006 -0.00003 -0.00003 -0.00635 0.00604 134 4XY -0.00007 -0.00004 0.00004 -0.00009 -0.00002 135 4XZ -0.00007 0.00000 -0.00018 -0.00019 0.00019 136 4YZ 0.00006 0.00004 0.00000 -0.00007 0.00001 137 17 C 1S -0.00001 0.00001 -0.00012 0.70107 0.70333 138 2S 0.00000 0.00031 -0.00038 0.03455 0.03565 139 2PX 0.00009 -0.00025 -0.00006 -0.00041 -0.00036 140 2PY 0.00001 -0.00015 -0.00014 -0.00024 0.00010 141 2PZ -0.00007 0.00020 0.00002 0.00060 0.00067 142 3S 0.00069 -0.00215 0.00089 -0.00713 -0.01900 143 3PX -0.00058 0.00094 -0.00066 -0.00005 0.00024 144 3PY -0.00007 0.00064 0.00057 0.00048 -0.00480 145 3PZ 0.00058 -0.00077 0.00080 -0.00080 -0.00264 146 4XX -0.00006 0.00011 0.00007 -0.00638 -0.00612 147 4YY -0.00012 0.00008 -0.00003 -0.00644 -0.00590 148 4ZZ -0.00005 0.00005 -0.00003 -0.00634 -0.00605 149 4XY 0.00001 0.00008 -0.00004 0.00009 -0.00002 150 4XZ 0.00003 -0.00007 -0.00018 -0.00019 -0.00019 151 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 152 18 H 1S 0.00010 0.00015 -0.00018 -0.00007 0.00000 153 2S 0.00007 0.00011 0.00240 0.00015 0.00000 154 19 H 1S 0.00009 0.00007 0.00006 -0.00026 0.00012 155 2S 0.00001 0.00012 0.00039 0.00140 -0.00070 156 20 H 1S 0.00003 0.00011 0.00006 -0.00026 -0.00012 157 2S 0.00011 0.00006 0.00039 0.00139 0.00070 158 21 H 1S 0.00006 0.00009 -0.00007 -0.00013 0.00000 159 2S 0.00009 0.00014 0.00276 -0.00005 0.00000 160 22 O 1S -0.18482 0.97535 -0.00007 -0.00003 -0.00014 161 2S -0.00473 0.02530 0.00001 0.00009 -0.00035 162 2PX -0.00005 0.00026 0.00009 -0.00008 -0.00006 163 2PY -0.00019 0.00086 0.00000 0.00004 -0.00003 164 2PZ 0.00004 -0.00009 -0.00006 0.00006 0.00002 165 3S -0.00265 0.01293 0.00114 0.00000 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-0.027674 0.352749 -0.000445 -0.004118 -0.014417 0.000065 5 C 0.352752 -0.027673 -0.000444 -0.014422 -0.004129 0.000065 6 C -0.033808 0.001388 0.000261 -0.006325 0.109715 -0.000074 7 H -0.000199 0.000017 0.000000 -0.000074 0.000631 0.000000 8 H 0.000017 -0.000199 0.000000 0.000631 -0.000074 0.000000 9 H -0.000156 -0.000666 -0.000038 -0.008905 0.001099 0.000000 10 H 0.004405 -0.042574 -0.000014 0.002064 0.000341 -0.000002 11 H -0.042571 0.004406 -0.000014 0.000341 0.002065 -0.000002 12 H -0.000666 -0.000156 -0.000038 0.001100 -0.008909 0.000000 13 H 0.605941 -0.012410 -0.000290 0.000554 -0.010498 0.000258 14 H -0.012410 0.605946 -0.000290 -0.010503 0.000554 0.000259 15 C -0.000290 -0.000290 4.669087 -0.058169 -0.058171 0.366200 16 C 0.000554 -0.010503 -0.058169 4.923697 0.490186 0.003980 17 C -0.010498 0.000554 -0.058171 0.490186 4.923726 0.003981 18 H 0.000258 0.000259 0.366200 0.003980 0.003981 0.618341 19 H -0.000050 0.000522 0.005649 0.381023 -0.042182 0.000082 20 H 0.000522 -0.000050 0.005648 -0.042181 0.381023 0.000082 21 H -0.001798 -0.001799 0.360629 0.004885 0.004884 -0.072749 22 O 0.013069 0.000123 0.255641 -0.039161 0.230622 -0.035479 23 O 0.000123 0.013073 0.255628 0.230637 -0.039162 -0.035478 19 20 21 22 23 1 C 0.002108 -0.004215 -0.000061 0.000580 0.000474 2 C -0.004215 0.002107 -0.000061 0.000474 0.000580 3 C -0.018634 0.001042 0.000713 -0.000388 -0.010799 4 C 0.000461 0.000286 0.000523 0.000320 -0.004493 5 C 0.000286 0.000462 0.000522 -0.004491 0.000321 6 C 0.001041 -0.018647 0.000713 -0.010802 -0.000389 7 H 0.000020 0.000298 0.000000 -0.000014 0.000001 8 H 0.000298 0.000020 0.000000 0.000001 -0.000014 9 H -0.000380 -0.000034 0.000009 -0.000011 0.000524 10 H -0.000059 0.000003 0.000088 -0.000028 0.000029 11 H 0.000003 -0.000059 0.000088 0.000029 -0.000028 12 H -0.000034 -0.000381 0.000009 0.000524 -0.000011 13 H -0.000050 0.000522 -0.001798 0.013069 0.000123 14 H 0.000522 -0.000050 -0.001799 0.000123 0.013073 15 C 0.005649 0.005648 0.360629 0.255641 0.255628 16 C 0.381023 -0.042181 0.004885 -0.039161 0.230637 17 C -0.042182 0.381023 0.004884 0.230622 -0.039162 18 H 0.000082 0.000082 -0.072749 -0.035479 -0.035478 19 H 0.540713 -0.000192 -0.000393 0.002500 -0.036733 20 H -0.000192 0.540733 -0.000394 -0.036734 0.002500 21 H -0.000393 -0.000394 0.665397 -0.050904 -0.050903 22 O 0.002500 -0.036734 -0.050904 8.190609 -0.042474 23 O -0.036733 0.002500 -0.050903 -0.042474 8.190584 Mulliken charges: 1 1 C -0.110662 2 C -0.110660 3 C -0.149476 4 C -0.285511 5 C -0.285498 6 C -0.149479 7 H 0.115826 8 H 0.115827 9 H 0.122805 10 H 0.146376 11 H 0.146377 12 H 0.122808 13 H 0.146522 14 H 0.146525 15 C 0.199161 16 C 0.074806 17 C 0.074788 18 H 0.150533 19 H 0.168165 20 H 0.168160 21 H 0.140603 22 O -0.474006 23 O -0.473991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005164 2 C 0.005166 3 C -0.026671 4 C 0.007391 5 C 0.007402 6 C -0.026671 15 C 0.490298 16 C 0.242971 17 C 0.242947 22 O -0.474006 23 O -0.473991 Electronic spatial extent (au): = 1462.9361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0003 XZ= -2.5914 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0003 XZ= -2.5914 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3441 YYY= -0.0011 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0016 XXZ= 2.3255 XZZ= -4.2953 YZZ= 0.0006 YYZ= -4.6289 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3992 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= -0.0039 XXXZ= -25.2344 YYYX= 0.0003 YYYZ= 0.0003 ZZZX= 1.4107 ZZZY= -0.0024 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0024 YYXZ= -2.4751 ZZXY= 0.0006 N-N= 6.505228698515D+02 E-N=-2.466014304158D+03 KE= 4.958562942412D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176839 29.026238 2 O -19.176828 29.026271 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889959 7 O -10.186413 15.884558 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756405 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532357 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142243 28 O -0.441062 1.574469 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719079 32 O -0.384144 1.292315 33 O -0.373263 1.574628 34 O -0.355250 2.367356 35 O -0.348812 1.413687 36 O -0.328576 1.796842 37 O -0.319424 1.469877 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185601 1.798686 42 V -0.006976 1.479621 43 V 0.010181 1.673666 44 V 0.083769 0.939874 45 V 0.112319 0.984337 46 V 0.119120 1.771725 47 V 0.122465 1.841693 48 V 0.123158 1.000072 49 V 0.135169 1.073538 50 V 0.144246 1.535750 51 V 0.145263 1.041253 52 V 0.163925 1.653021 53 V 0.171447 1.388948 54 V 0.177644 1.367549 55 V 0.192704 1.270969 56 V 0.197721 2.353041 57 V 0.203004 1.219677 58 V 0.228815 1.314937 59 V 0.236115 1.143406 60 V 0.242696 1.411924 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752514 65 V 0.370111 2.525418 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615900 70 V 0.508273 2.036064 71 V 0.523157 2.095903 72 V 0.546507 2.522752 73 V 0.547872 1.755650 74 V 0.548669 2.108020 75 V 0.568897 2.371417 76 V 0.579354 2.171804 77 V 0.607446 2.323652 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359066 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399730 84 V 0.722948 2.418593 85 V 0.740950 2.512553 86 V 0.751916 2.579597 87 V 0.775339 2.173998 88 V 0.795756 2.393435 89 V 0.798762 2.614823 90 V 0.810663 2.533620 91 V 0.828479 2.500892 92 V 0.841995 2.285389 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597231 96 V 0.884470 2.488873 97 V 0.885196 2.711250 98 V 0.887090 2.867994 99 V 0.898057 2.577371 100 V 0.913802 2.700588 101 V 0.937174 2.656079 102 V 0.940278 2.589281 103 V 0.951221 2.714831 104 V 1.007968 2.256234 105 V 1.014398 2.335471 106 V 1.022972 2.836241 107 V 1.027192 2.465808 108 V 1.092046 3.076254 109 V 1.099176 2.655334 110 V 1.114142 2.822324 111 V 1.149190 2.615961 112 V 1.151811 2.999930 113 V 1.189380 2.470830 114 V 1.204062 2.547919 115 V 1.251297 2.394834 116 V 1.264443 2.522739 117 V 1.367271 2.620179 118 V 1.370432 2.851947 119 V 1.398344 2.557563 120 V 1.427155 2.655775 121 V 1.432168 2.569784 122 V 1.438607 2.643353 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585307 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867753 129 V 1.720401 2.847910 130 V 1.723417 2.955703 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223166 136 V 1.885291 3.368958 137 V 1.908434 3.243746 138 V 1.935589 3.247648 139 V 1.958243 3.420387 140 V 1.976492 3.549541 141 V 1.978281 3.713159 142 V 1.981006 3.536724 143 V 2.000548 3.502646 144 V 2.019345 3.666136 145 V 2.041529 3.521298 146 V 2.088855 3.490861 147 V 2.120259 3.689689 148 V 2.140781 3.517675 149 V 2.160262 3.640894 150 V 2.230030 3.505801 151 V 2.254890 3.549561 152 V 2.262093 3.557702 153 V 2.279790 3.600080 154 V 2.291937 3.680194 155 V 2.309524 3.817476 156 V 2.318515 3.601862 157 V 2.371179 3.779065 158 V 2.401492 3.844874 159 V 2.434364 3.875186 160 V 2.448045 3.771085 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522272 3.909363 164 V 2.545401 4.007245 165 V 2.598869 4.362493 166 V 2.627361 4.427675 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692961 4.304412 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765834 4.302920 173 V 2.803848 4.577473 174 V 2.866822 4.485871 175 V 2.879869 4.651799 176 V 2.944552 4.768070 177 V 3.105786 4.916534 178 V 3.131140 4.838645 179 V 4.006179 10.862384 180 V 4.105674 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394783 183 V 4.268109 10.249959 184 V 4.362041 10.479333 185 V 4.370215 10.258818 186 V 4.448551 10.340456 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958562942412D+02 1|1| IMPERIAL COLLEGE-CHWS-139|FTS|RB3LYP|6-31G(d)|C9H12O2|YG5515|18-M ar-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfp rint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.11 83658193,-0.7038146808,-0.6571547368|C,2.1183732507,0.7039413045,-0.65 7065758|C,1.1761121621,1.3645636201,0.1165098369|C,0.7295617609,0.7790 40922,1.4406346967|C,0.7295944017,-0.7791174411,1.4405477223|C,1.17601 63058,-1.3644876321,0.1162987031|H,2.683904852,-1.2442851046,-1.413758 9732|H,2.6839201778,1.2444970108,-1.4136053955|H,1.0737806436,2.444732 1658,0.0225196263|H,1.4191216879,1.1418260206,2.2155280414|H,1.4192729 199,-1.1419624248,2.2153043996|H,1.0737190345,-2.4446540269,0.02223589 51|H,-0.2532341257,-1.1835717207,1.7063822695|H,-0.253317253,1.1834292 039,1.7063953908|C,-2.4318427577,-0.0000979558,0.3347503698|C,-0.73985 04759,0.6946202674,-0.9981005613|C,-0.7397527455,-0.6945971458,-0.9981 302223|H,-3.5084747435,-0.0001141345,0.1191827245|H,-0.459884738,1.344 6265496,-1.8102687455|H,-0.4598937251,-1.3444612529,-1.8104574244|H,-2 .2649494685,-0.0001283741,1.4206598826|O,-1.8230998102,-1.1480434923,- 0.2491280525|O,-1.8231681733,1.1479433216,-0.249033689||Version=EM64W- G09RevD.01|State=1-A|HF=-500.488669|RMSD=7.973e-009|RMSF=1.444e-005|Di pole=-0.111429,0.0000478,-0.1023558|Quadrupole=-1.0452725,-1.3285381,2 .3738106,0.0000501,-2.0470053,-0.0002976|PG=C01 [X(C9H12O2)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 1 hours 9 minutes 54.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 18:08:37 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\TS exo opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1183658193,-0.7038146808,-0.6571547368 C,0,2.1183732507,0.7039413045,-0.657065758 C,0,1.1761121621,1.3645636201,0.1165098369 C,0,0.7295617609,0.779040922,1.4406346967 C,0,0.7295944017,-0.7791174411,1.4405477223 C,0,1.1760163058,-1.3644876321,0.1162987031 H,0,2.683904852,-1.2442851046,-1.4137589732 H,0,2.6839201778,1.2444970108,-1.4136053955 H,0,1.0737806436,2.4447321658,0.0225196263 H,0,1.4191216879,1.1418260206,2.2155280414 H,0,1.4192729199,-1.1419624248,2.2153043996 H,0,1.0737190345,-2.4446540269,0.0222358951 H,0,-0.2532341257,-1.1835717207,1.7063822695 H,0,-0.253317253,1.1834292039,1.7063953908 C,0,-2.4318427577,-0.0000979558,0.3347503698 C,0,-0.7398504759,0.6946202674,-0.9981005613 C,0,-0.7397527455,-0.6945971458,-0.9981302223 H,0,-3.5084747435,-0.0001141345,0.1191827245 H,0,-0.459884738,1.3446265496,-1.8102687455 H,0,-0.4598937251,-1.3444612529,-1.8104574244 H,0,-2.2649494685,-0.0001283741,1.4206598826 O,0,-1.8230998102,-1.1480434923,-0.2491280525 O,0,-1.8231681733,1.1479433216,-0.249033689 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) 1.3866 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) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 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(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3154 calculate D2E/DX2 analytically ! ! R17 R(13,21) 2.3514 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0987 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(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4524 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7793 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2865 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4545 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.779 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2856 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.247 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2249 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9681 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5329 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7268 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.652 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7308 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6825 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4983 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2787 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6635 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6674 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7311 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2788 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.6633 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6814 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.4984 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6681 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.244 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2239 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 98.9738 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5315 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 93.7331 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.6523 calculate D2E/DX2 analytically ! ! A31 A(5,13,21) 123.5197 calculate D2E/DX2 analytically ! ! A32 A(4,14,21) 123.5217 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.7875 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.7868 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8881 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8871 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 106.8141 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.4697 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 106.8877 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1102 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.997 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2794 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 106.8204 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 88.4791 calculate D2E/DX2 analytically ! ! A47 A(6,17,22) 106.8892 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1054 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9939 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2763 calculate D2E/DX2 analytically ! ! A51 A(13,21,14) 60.4391 calculate D2E/DX2 analytically ! ! A52 A(13,21,15) 104.482 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 104.4804 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8833 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8827 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0038 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1582 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.162 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4446 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6787 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.2487 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4697 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5929 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -100.8371 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4357 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6737 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.2473 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4747 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5841 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 100.8424 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.6163 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.9994 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5712 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.5747 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.8096 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.6198 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 70.0231 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.3612 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -54.9318 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 56.5219 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -71.9732 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 173.0811 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.8991 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 166.6058 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 51.66 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 178.4071 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 49.912 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -65.0338 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0067 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6897 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.7726 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.7042 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0078 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.53 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.7589 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5447 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.007 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,21) 101.4595 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,21) -24.1112 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,21) -142.8209 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6287 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5754 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) -70.0206 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.9866 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.8092 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) 169.364 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5837 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -47.6205 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) 54.9343 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,21) 24.1217 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,21) -101.4494 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,21) 142.8319 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) -56.5232 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) 71.9715 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,22) -173.0827 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) 64.8971 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) -166.6082 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,22) -51.6624 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) -178.409 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) -49.9143 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,22) 65.0315 calculate D2E/DX2 analytically ! ! D68 D(5,13,21,14) -26.0714 calculate D2E/DX2 analytically ! ! D69 D(5,13,21,15) 72.5793 calculate D2E/DX2 analytically ! ! D70 D(4,14,21,13) 26.0667 calculate D2E/DX2 analytically ! ! D71 D(4,14,21,15) -72.5866 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,13) 148.6798 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.6785 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,13) 27.659 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) 90.3006 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,13) -90.3008 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) -27.6592 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 128.3552 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -110.4604 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) 9.0361 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -128.3533 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 110.4634 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) -9.0337 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) 0.0003 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -101.1807 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,22) 115.1536 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) 101.1657 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0153 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) -143.6811 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,6) -115.1493 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) 143.6696 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0039 calculate D2E/DX2 analytically ! ! D93 D(3,16,23,15) -109.4621 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) 5.64 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) 154.4344 calculate D2E/DX2 analytically ! ! D96 D(6,17,22,15) 109.4625 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) -5.6463 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) -154.4234 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118366 -0.703815 -0.657155 2 6 0 2.118373 0.703941 -0.657066 3 6 0 1.176112 1.364564 0.116510 4 6 0 0.729562 0.779041 1.440635 5 6 0 0.729594 -0.779117 1.440548 6 6 0 1.176016 -1.364488 0.116299 7 1 0 2.683905 -1.244285 -1.413759 8 1 0 2.683920 1.244497 -1.413605 9 1 0 1.073781 2.444732 0.022520 10 1 0 1.419122 1.141826 2.215528 11 1 0 1.419273 -1.141962 2.215304 12 1 0 1.073719 -2.444654 0.022236 13 1 0 -0.253234 -1.183572 1.706382 14 1 0 -0.253317 1.183429 1.706395 15 6 0 -2.431843 -0.000098 0.334750 16 6 0 -0.739850 0.694620 -0.998101 17 6 0 -0.739753 -0.694597 -0.998130 18 1 0 -3.508475 -0.000114 0.119183 19 1 0 -0.459885 1.344627 -1.810269 20 1 0 -0.459894 -1.344461 -1.810457 21 1 0 -2.264949 -0.000128 1.420660 22 8 0 -1.823100 -1.148043 -0.249128 23 8 0 -1.823168 1.147943 -0.249034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400956 1.386614 0.000000 4 C 2.920335 2.516900 1.515107 0.000000 5 C 2.516885 2.920300 2.558871 1.558158 0.000000 6 C 1.386630 2.400943 2.729051 2.558887 1.515119 7 H 1.088298 2.165178 3.379534 4.007601 3.490384 8 H 2.165176 1.088300 2.151547 3.490394 4.007567 9 H 3.386217 2.140879 1.089068 2.214512 3.538711 10 H 3.485346 2.988727 2.124745 1.098893 2.183132 11 H 2.988599 3.485199 3.278222 2.183133 1.098891 12 H 2.140883 3.386208 3.811760 3.538716 2.214507 13 H 3.382449 3.843581 3.326217 2.210963 1.095538 14 H 3.843558 3.382421 2.145650 1.095541 2.210968 15 C 4.709935 4.709972 3.863582 3.438679 3.438654 16 C 3.200198 2.878513 2.315619 2.848461 3.205960 17 C 2.878401 3.200175 3.025410 3.205943 2.848381 18 H 5.723568 5.723607 4.879314 4.507136 4.507115 19 H 3.489005 2.896165 2.527718 3.507569 4.061152 20 H 2.896197 3.489087 3.705204 4.061239 3.507639 21 H 4.901626 4.901650 3.924805 3.094285 3.094271 22 O 3.987352 4.373954 3.929651 3.617324 3.083400 23 O 4.373930 3.987402 3.029229 3.083423 3.617298 6 7 8 9 10 6 C 0.000000 7 H 2.151570 0.000000 8 H 3.379524 2.488782 0.000000 9 H 3.811745 4.273669 2.468921 0.000000 10 H 3.278334 4.523818 3.844589 2.574123 0.000000 11 H 2.124739 3.844459 4.523661 4.218062 2.283788 12 H 1.089069 2.468940 4.273666 4.889386 4.218136 13 H 2.145659 4.285528 4.925111 4.214374 2.909206 14 H 3.326151 4.925082 4.285499 2.487471 1.748713 15 C 3.863409 5.547627 5.547684 4.285333 4.435227 16 C 3.025286 3.956542 3.492451 2.719157 3.897251 17 C 2.315357 3.492325 3.956544 3.766433 4.284949 18 H 4.879137 6.499495 6.499558 5.194582 5.475390 19 H 3.705015 4.091833 3.170312 2.630870 4.447340 20 H 2.527646 3.170311 4.091914 4.479950 5.091255 21 H 3.924676 5.837210 5.837248 4.367981 3.938052 22 O 3.029040 4.656041 5.233879 4.623175 4.672262 23 O 3.929489 5.233837 4.656114 3.185548 4.072658 11 12 13 14 15 11 H 0.000000 12 H 2.574094 0.000000 13 H 1.748717 2.487465 0.000000 14 H 2.909294 4.214310 2.367001 0.000000 15 C 4.435249 4.285147 2.833429 2.833394 0.000000 16 C 4.284953 3.766320 3.328457 2.791048 2.263175 17 C 3.897139 2.718920 2.791090 3.328372 2.263199 18 H 5.475422 5.194389 3.810035 3.809996 1.098001 19 H 5.091129 4.479806 4.336050 3.526412 3.209051 20 H 4.447362 2.630809 3.526578 4.336030 3.209020 21 H 3.938114 4.367837 2.351420 2.351408 1.098660 22 O 4.072646 3.185341 2.507940 3.424041 1.424521 23 O 4.672264 4.623018 3.424078 2.507866 1.424531 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065332 3.065374 0.000000 19 H 1.077268 2.212765 3.850326 0.000000 20 H 2.212725 1.077274 3.850276 2.689088 0.000000 21 H 2.942619 2.942628 1.800055 3.937705 3.937712 22 O 2.264906 1.392932 2.072169 3.241746 2.081985 23 O 1.392904 2.264926 2.072167 2.081990 3.241704 21 22 23 21 H 0.000000 22 O 2.073917 0.000000 23 O 2.073913 2.295987 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 2.109531 -0.704005 -0.726749 2 6 0 2.109602 0.703751 -0.726868 3 6 0 1.194099 1.364531 0.078068 4 6 0 0.792609 0.779223 1.416638 5 6 0 0.792572 -0.778936 1.416780 6 6 0 1.193879 -1.364520 0.078262 7 1 0 2.649107 -1.244613 -1.501987 8 1 0 2.649234 1.244169 -1.502200 9 1 0 1.088690 2.444691 -0.012563 10 1 0 1.508024 1.142088 2.167688 11 1 0 1.508070 -1.141701 2.167796 12 1 0 1.088410 -2.444696 -0.012124 13 1 0 -0.180710 -1.183304 1.715796 14 1 0 -0.180692 1.183696 1.715463 15 6 0 -2.404457 0.000073 0.418535 16 6 0 -0.758530 0.694516 -0.970938 17 6 0 -0.758493 -0.694701 -0.970767 18 1 0 -3.487770 0.000077 0.239541 19 1 0 -0.506194 1.344391 -1.792215 20 1 0 -0.506324 -1.344697 -1.792007 21 1 0 -2.200895 0.000193 1.498171 22 8 0 -1.815880 -1.147986 -0.185450 23 8 0 -1.815847 1.148000 -0.185691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126951 0.9486292 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986435806164 -1.330376701310 -1.373356842047 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 3.986435806164 -1.330376701310 -1.373356842047 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 3.986435806164 -1.330376701310 -1.373356842047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986435806164 -1.330376701310 -1.373356842047 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986569187393 1.329896565385 -1.373581103837 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 3.986569187393 1.329896565385 -1.373581103837 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 3.986569187393 1.329896565385 -1.373581103837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986569187393 1.329896565385 -1.373581103837 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256519857044 2.578589791886 0.147527124721 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 2.256519857044 2.578589791886 0.147527124721 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 2.256519857044 2.578589791886 0.147527124721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256519857044 2.578589791886 0.147527124721 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497813484819 1.472517226979 2.677058440863 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 1.497813484819 1.472517226979 2.677058440863 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 1.497813484819 1.472517226979 2.677058440863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497813484819 1.472517226979 2.677058440863 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497743771314 -1.471975343209 2.677325787667 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 1.497743771314 -1.471975343209 2.677325787667 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 1.497743771314 -1.471975343209 2.677325787667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497743771314 -1.471975343209 2.677325787667 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.256104984562 -2.578569666323 0.147894106349 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 2.256104984562 -2.578569666323 0.147894106349 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 2.256104984562 -2.578569666323 0.147894106349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.256104984562 -2.578569666323 0.147894106349 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006087233336 -2.351977139201 -2.838343692461 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 5.006087233336 -2.351977139201 -2.838343692461 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006326932534 2.351139448882 -2.838747348324 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 5.006326932534 2.351139448882 -2.838747348324 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.057326054263 4.619795828322 -0.023740480029 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 2.057326054263 4.619795828322 -0.023740480029 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.849751435562 2.158233006086 4.096337406876 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 2.849751435562 2.158233006086 4.096337406876 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.849838371992 -2.157501725692 4.096541022487 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 2.849838371992 -2.157501725692 4.096541022487 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.056796805929 -4.619804997633 -0.022911491116 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 2.056796805929 -4.619804997633 -0.022911491116 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.341493297142 -2.236121368907 3.242384433458 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 -0.341493297142 -2.236121368907 3.242384433458 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.341458358668 2.236862093210 3.241755701040 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 -0.341458358668 2.236862093210 3.241755701040 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.543765782708 0.000138409332 0.790915724411 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 -4.543765782708 0.000138409332 0.790915724411 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 -4.543765782708 0.000138409332 0.790915724411 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.543765782708 0.000138409332 0.790915724411 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433414026732 1.312445977884 -1.834807508746 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 -1.433414026732 1.312445977884 -1.834807508746 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 -1.433414026732 1.312445977884 -1.834807508746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433414026732 1.312445977884 -1.834807508746 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.433343503161 -1.312794458238 -1.834483104875 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 -1.433343503161 -1.312794458238 -1.834483104875 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 -1.433343503161 -1.312794458238 -1.834483104875 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.433343503161 -1.312794458238 -1.834483104875 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.590930663316 0.000145474651 0.452666394087 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 -6.590930663316 0.000145474651 0.452666394087 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.956567316703 2.540530883778 -3.386795709360 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 -0.956567316703 2.540530883778 -3.386795709360 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.956813461428 -2.541108601717 -3.386402999563 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 -0.956813461428 -2.541108601717 -3.386402999563 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.159089459175 0.000364999392 2.831133373520 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 -4.159089459175 0.000364999392 2.831133373520 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431515952960 -2.169379926761 -0.350448785653 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 -3.431515952960 -2.169379926761 -0.350448785653 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 -3.431515952960 -2.169379926761 -0.350448785653 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431515952960 -2.169379926761 -0.350448785653 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431453665710 2.169406337325 -0.350905259054 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 -3.431453665710 2.169406337325 -0.350905259054 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 -3.431453665710 2.169406337325 -0.350905259054 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431453665710 2.169406337325 -0.350905259054 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 650.5228698515 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\TS exo opt.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=164757679. 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) = -500.488668969 A.U. after 2 cycles NFock= 2 Conv=0.75D-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. 53 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= 7.06D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.24D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 404 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -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 -0.44356 -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 -- 0.16393 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 0.43215 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 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 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 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 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 -- 2.76583 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00004 0.00010 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00060 -0.00101 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-0.027674 0.352749 -0.000445 -0.004118 -0.014417 0.000065 5 C 0.352752 -0.027673 -0.000444 -0.014422 -0.004129 0.000065 6 C -0.033808 0.001388 0.000261 -0.006325 0.109715 -0.000074 7 H -0.000199 0.000017 0.000000 -0.000074 0.000631 0.000000 8 H 0.000017 -0.000199 0.000000 0.000631 -0.000074 0.000000 9 H -0.000156 -0.000666 -0.000038 -0.008905 0.001099 0.000000 10 H 0.004405 -0.042574 -0.000014 0.002064 0.000341 -0.000002 11 H -0.042571 0.004406 -0.000014 0.000341 0.002065 -0.000002 12 H -0.000666 -0.000156 -0.000038 0.001100 -0.008909 0.000000 13 H 0.605941 -0.012410 -0.000290 0.000554 -0.010499 0.000258 14 H -0.012410 0.605946 -0.000290 -0.010503 0.000554 0.000259 15 C -0.000290 -0.000290 4.669088 -0.058169 -0.058171 0.366200 16 C 0.000554 -0.010503 -0.058169 4.923697 0.490186 0.003980 17 C -0.010499 0.000554 -0.058171 0.490186 4.923727 0.003981 18 H 0.000258 0.000259 0.366200 0.003980 0.003981 0.618341 19 H -0.000050 0.000522 0.005649 0.381023 -0.042182 0.000082 20 H 0.000522 -0.000050 0.005648 -0.042181 0.381023 0.000082 21 H -0.001798 -0.001799 0.360629 0.004885 0.004884 -0.072749 22 O 0.013069 0.000123 0.255641 -0.039161 0.230621 -0.035479 23 O 0.000123 0.013073 0.255628 0.230637 -0.039162 -0.035478 19 20 21 22 23 1 C 0.002108 -0.004215 -0.000061 0.000580 0.000474 2 C -0.004215 0.002107 -0.000061 0.000474 0.000580 3 C -0.018634 0.001042 0.000713 -0.000388 -0.010799 4 C 0.000461 0.000286 0.000523 0.000320 -0.004493 5 C 0.000286 0.000462 0.000522 -0.004491 0.000321 6 C 0.001041 -0.018647 0.000713 -0.010802 -0.000389 7 H 0.000020 0.000298 0.000000 -0.000014 0.000001 8 H 0.000298 0.000020 0.000000 0.000001 -0.000014 9 H -0.000380 -0.000034 0.000009 -0.000011 0.000524 10 H -0.000059 0.000003 0.000088 -0.000028 0.000029 11 H 0.000003 -0.000059 0.000088 0.000029 -0.000028 12 H -0.000034 -0.000381 0.000009 0.000524 -0.000011 13 H -0.000050 0.000522 -0.001798 0.013069 0.000123 14 H 0.000522 -0.000050 -0.001799 0.000123 0.013073 15 C 0.005649 0.005648 0.360629 0.255641 0.255628 16 C 0.381023 -0.042181 0.004885 -0.039161 0.230637 17 C -0.042182 0.381023 0.004884 0.230621 -0.039162 18 H 0.000082 0.000082 -0.072749 -0.035479 -0.035478 19 H 0.540713 -0.000192 -0.000393 0.002500 -0.036733 20 H -0.000192 0.540732 -0.000394 -0.036734 0.002500 21 H -0.000393 -0.000394 0.665397 -0.050904 -0.050903 22 O 0.002500 -0.036734 -0.050904 8.190609 -0.042474 23 O -0.036733 0.002500 -0.050903 -0.042474 8.190584 Mulliken charges: 1 1 C -0.110662 2 C -0.110660 3 C -0.149476 4 C -0.285511 5 C -0.285498 6 C -0.149479 7 H 0.115826 8 H 0.115827 9 H 0.122805 10 H 0.146376 11 H 0.146377 12 H 0.122808 13 H 0.146522 14 H 0.146525 15 C 0.199161 16 C 0.074807 17 C 0.074787 18 H 0.150533 19 H 0.168165 20 H 0.168160 21 H 0.140604 22 O -0.474006 23 O -0.473990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005164 2 C 0.005167 3 C -0.026671 4 C 0.007391 5 C 0.007402 6 C -0.026671 15 C 0.490298 16 C 0.242972 17 C 0.242946 22 O -0.474006 23 O -0.473990 APT charges: 1 1 C -0.099256 2 C -0.099126 3 C 0.123478 4 C 0.068951 5 C 0.068952 6 C 0.123563 7 H 0.001915 8 H 0.001909 9 H -0.027097 10 H -0.041902 11 H -0.041900 12 H -0.027095 13 H -0.021302 14 H -0.021300 15 C 0.788442 16 C 0.345819 17 C 0.345739 18 H -0.078392 19 H 0.008132 20 H 0.008116 21 H -0.070682 22 O -0.678442 23 O -0.678519 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097341 2 C -0.097217 3 C 0.096381 4 C 0.005748 5 C 0.005750 6 C 0.096467 15 C 0.639368 16 C 0.353950 17 C 0.353856 22 O -0.678442 23 O -0.678519 Electronic spatial extent (au): = 1462.9361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0003 XZ= -2.5914 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0003 XZ= -2.5914 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3441 YYY= -0.0011 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0017 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0006 YYZ= -4.6289 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3991 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= -0.0039 XXXZ= -25.2344 YYYX= 0.0003 YYYZ= 0.0003 ZZZX= 1.4106 ZZZY= -0.0024 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0024 YYXZ= -2.4751 ZZXY= 0.0006 N-N= 6.505228698515D+02 E-N=-2.466014305971D+03 KE= 4.958562943954D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176839 29.026238 2 O -19.176828 29.026271 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.889952 7 O -10.186413 15.884565 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756405 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532358 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142244 28 O -0.441062 1.574467 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719080 32 O -0.384144 1.292314 33 O -0.373263 1.574628 34 O -0.355250 2.367356 35 O -0.348812 1.413687 36 O -0.328576 1.796842 37 O -0.319424 1.469877 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185602 1.798686 42 V -0.006976 1.479622 43 V 0.010181 1.673666 44 V 0.083769 0.939874 45 V 0.112319 0.984337 46 V 0.119120 1.771725 47 V 0.122465 1.841693 48 V 0.123158 1.000072 49 V 0.135169 1.073538 50 V 0.144246 1.535750 51 V 0.145263 1.041253 52 V 0.163925 1.653021 53 V 0.171447 1.388949 54 V 0.177644 1.367549 55 V 0.192704 1.270969 56 V 0.197721 2.353041 57 V 0.203004 1.219677 58 V 0.228815 1.314937 59 V 0.236115 1.143406 60 V 0.242696 1.411924 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752514 65 V 0.370111 2.525418 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615901 70 V 0.508273 2.036064 71 V 0.523157 2.095903 72 V 0.546507 2.522752 73 V 0.547872 1.755650 74 V 0.548669 2.108020 75 V 0.568897 2.371417 76 V 0.579354 2.171804 77 V 0.607446 2.323652 78 V 0.613359 1.951016 79 V 0.618222 1.942364 80 V 0.636317 2.359066 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399730 84 V 0.722948 2.418593 85 V 0.740950 2.512553 86 V 0.751916 2.579597 87 V 0.775339 2.173998 88 V 0.795756 2.393435 89 V 0.798762 2.614823 90 V 0.810663 2.533620 91 V 0.828479 2.500892 92 V 0.841995 2.285389 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597231 96 V 0.884470 2.488873 97 V 0.885196 2.711249 98 V 0.887090 2.867994 99 V 0.898057 2.577371 100 V 0.913802 2.700588 101 V 0.937174 2.656079 102 V 0.940278 2.589281 103 V 0.951221 2.714831 104 V 1.007968 2.256234 105 V 1.014398 2.335471 106 V 1.022972 2.836241 107 V 1.027192 2.465808 108 V 1.092046 3.076254 109 V 1.099176 2.655335 110 V 1.114142 2.822324 111 V 1.149190 2.615961 112 V 1.151811 2.999930 113 V 1.189380 2.470830 114 V 1.204062 2.547919 115 V 1.251297 2.394834 116 V 1.264443 2.522739 117 V 1.367271 2.620179 118 V 1.370432 2.851947 119 V 1.398344 2.557563 120 V 1.427155 2.655775 121 V 1.432168 2.569784 122 V 1.438607 2.643353 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585306 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867753 129 V 1.720401 2.847910 130 V 1.723417 2.955703 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223166 136 V 1.885291 3.368958 137 V 1.908434 3.243746 138 V 1.935589 3.247648 139 V 1.958243 3.420387 140 V 1.976491 3.549541 141 V 1.978281 3.713161 142 V 1.981006 3.536722 143 V 2.000548 3.502646 144 V 2.019345 3.666136 145 V 2.041529 3.521298 146 V 2.088855 3.490861 147 V 2.120259 3.689689 148 V 2.140781 3.517675 149 V 2.160262 3.640894 150 V 2.230030 3.505801 151 V 2.254890 3.549561 152 V 2.262093 3.557702 153 V 2.279790 3.600080 154 V 2.291937 3.680194 155 V 2.309524 3.817475 156 V 2.318515 3.601862 157 V 2.371179 3.779065 158 V 2.401492 3.844874 159 V 2.434364 3.875186 160 V 2.448045 3.771085 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522272 3.909363 164 V 2.545401 4.007245 165 V 2.598869 4.362493 166 V 2.627361 4.427675 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692961 4.304412 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765834 4.302920 173 V 2.803848 4.577473 174 V 2.866822 4.485871 175 V 2.879869 4.651799 176 V 2.944552 4.768070 177 V 3.105786 4.916534 178 V 3.131140 4.838645 179 V 4.006179 10.862384 180 V 4.105674 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394783 183 V 4.268109 10.249959 184 V 4.362041 10.479333 185 V 4.370215 10.258818 186 V 4.448551 10.340456 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958562943954D+02 Exact polarizability: 121.195 -0.001 96.577 -6.400 0.001 86.091 Approx polarizability: 204.024 -0.007 180.116 -8.212 -0.002 127.239 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 --- -528.9552 -6.1594 -0.0005 0.0006 0.0007 2.3556 Low frequencies --- 12.7537 98.5146 123.2509 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5915275 5.1139851 9.0106244 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 -- -528.9552 98.5089 123.2466 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0880 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 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 11 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.05 0.01 0.02 12 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 13 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 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 -0.18 0.00 0.11 0.00 0.63 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 -0.30 0.00 0.67 0.00 0.06 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 -- 135.1222 172.9582 199.8773 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4461 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 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 11 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 12 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 13 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 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 -0.06 0.00 -0.17 0.00 -0.27 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 0.21 0.00 -0.30 0.00 -0.13 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 -- 244.3122 278.3906 369.6467 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 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 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 11 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 13 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 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 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 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 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 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 -- 507.8304 539.4906 592.9269 Red. masses -- 4.7183 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 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 0.06 0.16 2 6 0.14 -0.04 0.20 -0.21 -0.14 0.00 -0.04 0.07 -0.16 3 6 -0.11 -0.05 -0.02 -0.02 -0.03 0.14 0.10 0.04 -0.01 4 6 -0.02 0.11 0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 5 6 0.02 0.11 -0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 6 6 0.11 -0.05 0.02 0.02 -0.03 -0.14 -0.11 0.03 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 0.10 0.10 -0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 11 1 -0.10 0.10 0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 12 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 13 1 -0.02 0.10 -0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 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 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.13 -0.03 0.12 0.10 0.05 0.11 0.24 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 0.00 0.00 0.00 0.03 0.00 0.00 0.01 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 -- 595.6484 707.4187 745.6972 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6179 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 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 3 6 -0.02 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 0.08 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 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 11 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 12 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 13 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 14 1 0.09 -0.04 0.04 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 0.05 -0.02 0.07 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 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 19 1 0.20 0.00 0.14 -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 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 22 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9357 811.9936 834.9587 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2610 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 0.02 -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 0.04 0.18 9 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 10 1 -0.15 0.12 0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 11 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 12 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 13 1 -0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 0.02 -0.05 14 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 0.01 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 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 1 -0.37 -0.21 -0.32 0.18 0.05 0.21 0.36 0.21 0.42 20 1 -0.36 0.21 -0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 21 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 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 -- 840.1825 855.6425 875.7955 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 2 6 0.05 0.01 -0.05 -0.01 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 0.14 -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 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 11 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 12 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 13 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 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 0.01 -0.01 0.00 0.17 0.08 18 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 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 0.00 0.00 0.00 0.00 0.00 0.09 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 -- 924.8137 948.4791 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6382 48.5511 1.5841 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 0.03 0.04 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 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 -0.02 -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 -0.25 0.10 -0.20 8 1 -0.22 0.24 0.07 -0.22 0.04 -0.11 -0.24 -0.10 -0.19 9 1 0.05 -0.11 0.25 0.05 -0.02 0.08 0.50 0.07 0.15 10 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 11 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 12 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 13 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -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 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 -0.01 -0.11 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 20 1 0.01 -0.11 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 21 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 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 -- 962.4822 1006.9276 1012.1109 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8716 19.5946 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 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 0.51 -0.13 0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 8 1 -0.52 -0.13 -0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 9 1 0.14 0.11 -0.01 0.23 0.01 0.03 -0.49 0.00 -0.33 10 1 0.06 -0.07 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 11 1 -0.06 -0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 12 1 -0.13 0.11 0.01 0.23 -0.01 0.02 0.49 0.00 0.33 13 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 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 -0.01 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 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 19 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 20 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 21 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 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 -- 1022.2488 1053.6153 1071.0830 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1595 5.9490 97.2698 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 -0.13 -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 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 11 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 0.12 0.05 12 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 13 1 -0.05 0.32 0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 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 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 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 0.09 0.06 0.00 -0.03 -0.29 -0.50 0.16 21 1 0.01 0.00 -0.02 0.00 0.05 0.00 0.09 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 -- 1095.2423 1111.4626 1158.0979 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 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 0.05 -0.01 -0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 11 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 12 1 0.04 -0.03 0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 13 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 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 0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 19 1 -0.58 -0.12 -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 0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 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 -- 1184.5132 1184.7506 1206.1416 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1439 0.0278 208.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.03 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 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 4 6 0.01 0.02 0.00 0.01 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 0.18 0.39 -0.16 -0.16 -0.35 0.14 0.10 0.23 -0.09 8 1 0.17 -0.37 -0.15 0.17 -0.37 -0.15 0.10 -0.23 -0.09 9 1 -0.18 0.02 0.36 -0.30 0.05 0.47 -0.10 0.00 0.18 10 1 -0.02 -0.03 0.05 0.01 0.10 -0.04 0.07 0.27 -0.20 11 1 -0.02 0.02 0.05 -0.01 0.10 0.05 0.07 -0.27 -0.20 12 1 -0.19 -0.02 0.38 0.29 0.05 -0.45 -0.10 0.00 0.18 13 1 0.06 -0.29 -0.19 -0.01 0.05 0.03 -0.02 0.01 0.02 14 1 0.06 0.28 -0.19 0.01 0.07 -0.04 -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 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 19 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 -0.31 -0.18 20 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 0.31 -0.18 21 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 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 -- 1207.9846 1236.3025 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1262 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 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 11 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 12 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 13 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 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 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 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 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 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 -- 1307.2532 1318.6896 1371.3462 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 0.01 0.05 -0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.19 11 1 -0.01 0.05 0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 12 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 13 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 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 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 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 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 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 -- 1403.4338 1453.8151 1464.4747 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0212 4.2183 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 0.03 -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 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 11 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 12 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 13 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 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 0.64 0.00 19 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 20 1 0.01 0.00 0.01 0.39 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 0.70 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 -- 1482.7938 1521.1311 1540.2698 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0691 1.3317 6.2178 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 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 11 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 12 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 13 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 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 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 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 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 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 -- 1559.5599 1583.0279 1601.6587 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0916 7.1359 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 -0.16 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 -0.45 -0.04 9 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 10 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 11 1 0.28 0.09 -0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 12 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 13 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 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 0.00 0.00 0.04 -0.09 0.00 0.68 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 -0.03 0.00 0.00 -0.70 0.00 0.12 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 -- 3017.3648 3020.9961 3036.2979 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8185 72.4648 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 -0.46 -0.22 -0.47 0.02 0.01 0.01 0.45 0.21 0.45 11 1 0.46 -0.22 0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.12 -0.04 0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 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 0.52 0.00 0.12 -0.01 0.00 0.00 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 -0.19 0.00 -0.82 0.01 0.00 0.05 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 -- 3061.2319 3069.1603 3087.4344 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3346 7.6702 35.9458 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 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 11 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.06 0.02 -0.02 0.62 0.24 -0.18 0.60 0.24 -0.18 14 1 0.06 -0.02 -0.02 -0.62 0.25 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 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 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 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 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 -- 3153.4977 3159.2626 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9099 5.8045 49.5665 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 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 13 1 0.02 0.01 -0.01 -0.03 -0.01 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 -- 3185.8105 3290.8777 3307.6183 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0867 1.5907 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 -0.01 0.00 -0.01 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 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 -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 0.05 -0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.18 -0.43 0.53 0.18 0.43 -0.53 20 1 0.00 0.00 0.00 0.18 -0.43 -0.53 0.17 -0.43 -0.52 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864151782.117131902.47279 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00003 Z 0.01598 -0.00003 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 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (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 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 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 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 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 23.563 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 0.431393D-73 -73.365127 -168.929447 Total V=0 0.691058D+16 15.839515 36.471830 Vib (Bot) 0.913346D-87 -87.039365 -200.415544 Vib (Bot) 1 0.208394D+01 0.318885 0.734259 Vib (Bot) 2 0.165686D+01 0.219285 0.504922 Vib (Bot) 3 0.150678D+01 0.178048 0.409972 Vib (Bot) 4 0.116404D+01 0.065967 0.151895 Vib (Bot) 5 0.997636D+00 -0.001028 -0.002367 Vib (Bot) 6 0.800994D+00 -0.096371 -0.221902 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146311D+03 2.165277 4.985734 Vib (V=0) 1 0.264308D+01 0.422110 0.971945 Vib (V=0) 2 0.223066D+01 0.348433 0.802296 Vib (V=0) 3 0.208757D+01 0.319641 0.736000 Vib (V=0) 4 0.176688D+01 0.247207 0.569215 Vib (V=0) 5 0.161592D+01 0.208420 0.479904 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 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 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001503 0.000011137 -0.000002981 2 6 0.000005161 -0.000012122 -0.000004522 3 6 -0.000016617 -0.000008015 -0.000003272 4 6 0.000006984 0.000005633 0.000013277 5 6 0.000006800 -0.000006206 0.000010684 6 6 -0.000008445 0.000010124 -0.000001072 7 1 -0.000000249 0.000000754 -0.000001128 8 1 0.000000036 -0.000000991 -0.000000811 9 1 0.000003728 0.000000556 -0.000003183 10 1 -0.000003541 -0.000001410 0.000001049 11 1 -0.000003395 0.000001239 0.000001322 12 1 0.000001463 -0.000000158 -0.000004572 13 1 -0.000009842 -0.000005340 -0.000008772 14 1 -0.000008641 0.000005145 -0.000009524 15 6 0.000045024 -0.000000369 -0.000039667 16 6 0.000008883 0.000031069 0.000016860 17 6 -0.000003076 -0.000030121 0.000012852 18 1 0.000001111 -0.000000449 -0.000003362 19 1 -0.000004198 0.000001928 -0.000002979 20 1 -0.000001265 -0.000001972 -0.000000440 21 1 0.000010228 0.000000006 -0.000004143 22 8 -0.000013076 0.000051843 0.000017638 23 8 -0.000015569 -0.000052282 0.000016747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052282 RMS 0.000014443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044255 RMS 0.000006109 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 0.43944 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 0.56545 0.56532 0.16958 -0.16958 -0.14496 D95 D85 D87 R23 D5 1 0.14494 0.11838 -0.11838 -0.11437 0.11052 Angle between quadratic step and forces= 82.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026630 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 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 2.62035 0.00000 0.00000 -0.00006 -0.00006 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62032 0.00001 0.00000 -0.00003 -0.00003 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86314 0.00000 0.00000 0.00003 0.00003 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37589 -0.00001 0.00000 0.00002 0.00002 4.37590 R9 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R10 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R11 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R14 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37539 -0.00001 0.00000 0.00050 0.00050 4.37589 R17 4.44354 -0.00001 0.00000 -0.00238 -0.00238 4.44116 R18 4.44352 0.00000 0.00000 -0.00236 -0.00236 4.44116 R19 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R20 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R21 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R22 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63221 -0.00001 0.00000 0.00000 0.00000 2.63220 R26 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R27 2.63226 -0.00002 0.00000 -0.00006 -0.00006 2.63220 A1 2.06738 0.00000 0.00000 0.00003 0.00003 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09940 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09871 0.00000 0.00000 0.00007 0.00007 2.09878 A8 2.08087 0.00000 0.00000 -0.00005 -0.00005 2.08081 A9 1.72732 0.00000 0.00000 0.00002 0.00002 1.72733 A10 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.63584 0.00000 0.00000 -0.00006 -0.00006 1.63578 A12 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A13 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.87941 0.00000 0.00000 0.00005 0.00005 1.87947 A15 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A16 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A18 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A19 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A21 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A22 1.87939 0.00000 0.00000 0.00007 0.00007 1.87947 A23 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A24 1.84426 0.00000 0.00000 0.00002 0.00002 1.84427 A25 2.09865 0.00000 0.00000 0.00012 0.00012 2.09878 A26 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A27 1.72742 0.00000 0.00000 -0.00008 -0.00008 1.72734 A28 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A29 1.63595 0.00000 0.00000 -0.00017 -0.00017 1.63579 A30 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A31 2.15583 -0.00001 0.00000 -0.00015 -0.00015 2.15568 A32 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A36 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A37 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.86426 0.00000 0.00000 0.00004 0.00004 1.86429 A40 1.54409 0.00000 0.00000 0.00005 0.00005 1.54413 A41 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A42 2.21849 0.00000 0.00000 0.00004 0.00004 2.21853 A43 1.90236 -0.00001 0.00000 -0.00008 -0.00008 1.90228 A44 1.99455 0.00000 0.00000 -0.00003 -0.00003 1.99452 A45 1.86437 0.00000 0.00000 -0.00007 -0.00007 1.86430 A46 1.54425 0.00000 0.00000 -0.00012 -0.00012 1.54414 A47 1.86557 0.00001 0.00000 0.00000 0.00000 1.86557 A48 2.21841 0.00000 0.00000 0.00012 0.00012 2.21853 A49 1.90230 -0.00001 0.00000 -0.00002 -0.00002 1.90228 A50 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A51 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A52 1.82355 0.00000 0.00000 0.00043 0.00043 1.82398 A53 1.82353 0.00000 0.00000 0.00046 0.00046 1.82398 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 -2.90001 0.00000 0.00000 -0.00002 -0.00002 -2.90002 D3 2.90007 0.00000 0.00000 -0.00005 -0.00005 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60117 0.00000 0.00000 0.00024 0.00024 -0.60093 D6 2.99636 0.00000 0.00000 -0.00006 -0.00006 2.99630 D7 1.13880 0.00000 0.00000 0.00003 0.00003 1.13883 D8 2.78327 0.00000 0.00000 0.00023 0.00023 2.78350 D9 0.09762 0.00000 0.00000 -0.00008 -0.00008 0.09754 D10 -1.75994 0.00000 0.00000 0.00001 0.00001 -1.75993 D11 0.60102 0.00000 0.00000 -0.00009 -0.00009 0.60092 D12 -2.99627 0.00000 0.00000 -0.00002 -0.00002 -2.99630 D13 -1.13878 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D14 -2.78336 0.00000 0.00000 -0.00014 -0.00014 -2.78350 D15 -0.09746 0.00000 0.00000 -0.00007 -0.00007 -0.09753 D16 1.76003 0.00000 0.00000 -0.00010 -0.00010 1.75993 D17 -0.56926 0.00000 0.00000 0.00006 0.00006 -0.56921 D18 1.53588 0.00000 0.00000 0.00010 0.00010 1.53598 D19 -2.75014 0.00000 0.00000 0.00010 0.00010 -2.75003 D20 3.01200 0.00000 0.00000 0.00001 0.00001 3.01200 D21 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D22 0.83112 0.00000 0.00000 0.00005 0.00005 0.83118 D23 1.22213 0.00000 0.00000 0.00005 0.00005 1.22219 D24 -2.95591 0.00000 0.00000 0.00010 0.00010 -2.95581 D25 -0.95874 0.00000 0.00000 0.00010 0.00010 -0.95864 D26 0.98649 0.00000 0.00000 0.00002 0.00002 0.98652 D27 -1.25617 0.00000 0.00000 -0.00005 -0.00005 -1.25622 D28 3.02083 -0.00001 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 18:54:37 2018.